N-[2-[[1-[4-[4-(2-amino-2-iminoethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;N-[2-[[1-[4-[4-(isocyanomethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;2-[4-[4-[3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetic acid;3-methyl-N-[2-oxo-2-[[1-[4-[4-(2-oxopropyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide;3-methyl-N-[2-oxo-2-[[1-[4-[4-(3H-1,2,4-triazol-5-ylmethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide

C137H169N21O13 — CID 160900517

About N-[2-[[1-[4-[4-(2-amino-2-iminoethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;N-[2-[[1-[4-[4-(isocyanomethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;2-[4-[4-[3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetic acid;3-methyl-N-[2-oxo-2-[[1-[4-[4-(2-oxopropyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide;3-methyl-N-[2-oxo-2-[[1-[4-[4-(3H-1,2,4-triazol-5-ylmethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide

N-[2-[[1-[4-[4-(2-amino-2-iminoethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;N-[2-[[1-[4-[4-(isocyanomethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;2-[4-[4-[3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetic acid;3-methyl-N-[2-oxo-2-[[1-[4-[4-(2-oxopropyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide;3-methyl-N-[2-oxo-2-[[1-[4-[4-(3H-1,2,4-triazol-5-ylmethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide (PubChem CID 160900517) has the molecular formula C137H169N21O13 and a molecular weight of 2317.99 g/mol. Its IUPAC name is N-[2-[[1-[4-[4-(2-amino-2-iminoethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;N-[2-[[1-[4-[4-(isocyanomethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;2-[4-[4-[3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetic acid;3-methyl-N-[2-oxo-2-[[1-[4-[4-(2-oxopropyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide;3-methyl-N-[2-oxo-2-[[1-[4-[4-(3H-1,2,4-triazol-5-ylmethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[4-[4-(2-amino-2-iminoethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;N-[2-[[1-[4-[4-(isocyanomethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;2-[4-[4-[3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetic acid;3-methyl-N-[2-oxo-2-[[1-[4-[4-(2-oxopropyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide;3-methyl-N-[2-oxo-2-[[1-[4-[4-(3H-1,2,4-triazol-5-ylmethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide
• PubChem CID: 160900517
• Molecular Formula: C137H169N21O13
• Molecular Weight: 2317.99 g/mol
• Exact Mass: 2316.32
• IUPAC Name: N-[2-[[1-[4-[4-(2-amino-2-iminoethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;N-[2-[[1-[4-[4-(isocyanomethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;2-[4-[4-[3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetic acid;3-methyl-N-[2-oxo-2-[[1-[4-[4-(2-oxopropyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide;3-methyl-N-[2-oxo-2-[[1-[4-[4-(3H-1,2,4-triazol-5-ylmethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide
• SMILES: CC(=O)Cc1ccc(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(C)c4)C3)CC2)cc1.Cc1cccc(C(=O)NCC(=O)NC2CN(C3CCC(c4ccc(CC(=O)O)cc4)CC3)C2)c1.Cc1cccc(C(=O)NCC(=O)NC2CN(C3CCC(c4ccc(CC5=NCN=N5)cc4)CC3)C2)c1.[C-]#[N+]Cc1ccc(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(C)c4)C3)CC2)cc1.[H]/N=C(\N)Cc1ccc(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(C)c4)C3)CC2)cc1
• InChI: InChI=1S/C28H34N6O2.C28H35N3O3.C27H35N5O2.C27H32N4O2.C27H33N3O4/c1-19-3-2-4-23(13-19)28(36)29-15-27(35)32-24-16-34(17-24)25-11-9-22(10-12-25)21-7-5-20(6-8-21)14-26-30-18-31-33-26;1-19-4-3-5-24(14-19)28(34)29-16-27(33)30-25-17-31(18-25)26-12-10-23(11-13-26)22-8-6-21(7-9-22)15-20(2)32;1-18-3-2-4-22(13-18)27(34)30-15-26(33)31-23-16-32(17-23)24-11-9-21(10-12-24)20-7-5-19(6-8-20)14-25(28)29;1-19-4-3-5-23(14-19)27(33)29-16-26(32)30-24-17-31(18-24)25-12-10-22(11-13-25)21-8-6-20(7-9-21)15-28-2;1-18-3-2-4-22(13-18)27(34)28-15-25(31)29-23-16-30(17-23)24-11-9-21(10-12-24)20-7-5-19(6-8-20)14-26(32)33/h2-8,13,22,24-25H,9-12,14-18H2,1H3,(H,29,36)(H,32,35);3-9,14,23,25-26H,10-13,15-18H2,1-2H3,(H,29,34)(H,30,33);2-8,13,21,23-24H,9-12,14-17H2,1H3,(H3,28,29)(H,30,34)(H,31,33);3-9,14,22,24-25H,10-13,15-18H2,1H3,(H,29,33)(H,30,32);2-8,13,21,23-24H,9-12,14-17H2,1H3,(H,28,34)(H,29,31)(H,32,33)
• InChIKey: SPLANNCPBJSNMJ-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 452.88 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 39
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2317.99
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-[4-(2-amino-2-iminoethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;N-[2-[[1-[4-[4-(isocyanomethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;2-[4-[4-[3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetic acid;3-methyl-N-[2-oxo-2-[[1-[4-[4-(2-oxopropyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide;3-methyl-N-[2-oxo-2-[[1-[4-[4-(3H-1,2,4-triazol-5-ylmethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide?

The IUPAC name of N-[2-[[1-[4-[4-(2-amino-2-iminoethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;N-[2-[[1-[4-[4-(isocyanomethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;2-[4-[4-[3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetic acid;3-methyl-N-[2-oxo-2-[[1-[4-[4-(2-oxopropyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide;3-methyl-N-[2-oxo-2-[[1-[4-[4-(3H-1,2,4-triazol-5-ylmethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide (CID 160900517) is N-[2-[[1-[4-[4-(2-amino-2-iminoethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;N-[2-[[1-[4-[4-(isocyanomethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;2-[4-[4-[3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetic acid;3-methyl-N-[2-oxo-2-[[1-[4-[4-(2-oxopropyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide;3-methyl-N-[2-oxo-2-[[1-[4-[4-(3H-1,2,4-triazol-5-ylmethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide.

What is the SMILES notation for N-[2-[[1-[4-[4-(2-amino-2-iminoethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;N-[2-[[1-[4-[4-(isocyanomethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;2-[4-[4-[3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetic acid;3-methyl-N-[2-oxo-2-[[1-[4-[4-(2-oxopropyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide;3-methyl-N-[2-oxo-2-[[1-[4-[4-(3H-1,2,4-triazol-5-ylmethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide?

The canonical SMILES for N-[2-[[1-[4-[4-(2-amino-2-iminoethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;N-[2-[[1-[4-[4-(isocyanomethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;2-[4-[4-[3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetic acid;3-methyl-N-[2-oxo-2-[[1-[4-[4-(2-oxopropyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide;3-methyl-N-[2-oxo-2-[[1-[4-[4-(3H-1,2,4-triazol-5-ylmethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide is CC(=O)Cc1ccc(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(C)c4)C3)CC2)cc1.Cc1cccc(C(=O)NCC(=O)NC2CN(C3CCC(c4ccc(CC(=O)O)cc4)CC3)C2)c1.Cc1cccc(C(=O)NCC(=O)NC2CN(C3CCC(c4ccc(CC5=NCN=N5)cc4)CC3)C2)c1.[C-]#[N+]Cc1ccc(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(C)c4)C3)CC2)cc1.[H]/N=C(\N)Cc1ccc(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(C)c4)C3)CC2)cc1.

What is the InChIKey of N-[2-[[1-[4-[4-(2-amino-2-iminoethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;N-[2-[[1-[4-[4-(isocyanomethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;2-[4-[4-[3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetic acid;3-methyl-N-[2-oxo-2-[[1-[4-[4-(2-oxopropyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide;3-methyl-N-[2-oxo-2-[[1-[4-[4-(3H-1,2,4-triazol-5-ylmethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide?

The InChIKey is SPLANNCPBJSNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2.C28H35N3O3.C27H35N5O2.C27H32N4O2.C27H33N3O4/c1-19-3-2-4-23(13-19)28(36)29-15-27(35)32-24-16-34(17-24)25-11-9-22(10-12-25)21-7-5-20(6-8-21)14-26-30-18-31-33-26;1-19-4-3-5-24(14-19)28(34)29-16-27(33)30-25-17-31(18-25)26-12-10-23(11-13-26)22-8-6-21(7-9-22)15-20(2)32;1-18-3-2-4-22(13-18)27(34)30-15-26(33)31-23-16-32(17-23)24-11-9-21(10-12-24)20-7-5-19(6-8-20)14-25(28)29;1-19-4-3-5-23(14-19)27(33)29-16-26(32)30-24-17-31(18-24)25-12-10-22(11-13-25)21-8-6-20(7-9-21)15-28-2;1-18-3-2-4-22(13-18)27(34)28-15-25(31)29-23-16-30(17-23)24-11-9-21(10-12-24)20-7-5-19(6-8-20)14-26(32)33/h2-8,13,22,24-25H,9-12,14-18H2,1H3,(H,29,36)(H,32,35);3-9,14,23,25-26H,10-13,15-18H2,1-2H3,(H,29,34)(H,30,33);2-8,13,21,23-24H,9-12,14-17H2,1H3,(H3,28,29)(H,30,34)(H,31,33);3-9,14,22,24-25H,10-13,15-18H2,1H3,(H,29,33)(H,30,32);2-8,13,21,23-24H,9-12,14-17H2,1H3,(H,28,34)(H,29,31)(H,32,33).

What are the key properties of N-[2-[[1-[4-[4-(2-amino-2-iminoethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;N-[2-[[1-[4-[4-(isocyanomethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;2-[4-[4-[3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetic acid;3-methyl-N-[2-oxo-2-[[1-[4-[4-(2-oxopropyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide;3-methyl-N-[2-oxo-2-[[1-[4-[4-(3H-1,2,4-triazol-5-ylmethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide?

N-[2-[[1-[4-[4-(2-amino-2-iminoethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;N-[2-[[1-[4-[4-(isocyanomethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;2-[4-[4-[3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetic acid;3-methyl-N-[2-oxo-2-[[1-[4-[4-(2-oxopropyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide;3-methyl-N-[2-oxo-2-[[1-[4-[4-(3H-1,2,4-triazol-5-ylmethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide has a molecular weight of 2317.99 g/mol, XLogP of 16.28, 39 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[4-[4-(2-amino-2-iminoethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;N-[2-[[1-[4-[4-(isocyanomethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-methylbenzamide;2-[4-[4-[3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetic acid;3-methyl-N-[2-oxo-2-[[1-[4-[4-(2-oxopropyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide;3-methyl-N-[2-oxo-2-[[1-[4-[4-(3H-1,2,4-triazol-5-ylmethyl)phenyl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide is sourced from PubChem (CID 160900517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).