N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-propan-2-yloxyphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide

C27H37N5O2 — CID 174284116

About N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-propan-2-yloxyphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide

N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-propan-2-yloxyphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide (PubChem CID 174284116) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-propan-2-yloxyphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-propan-2-yloxyphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide
• PubChem CID: 174284116
• Molecular Formula: C27H37N5O2
• Molecular Weight: 463.63 g/mol
• Exact Mass: 463.29
• IUPAC Name: N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-propan-2-yloxyphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide
• SMILES: C/N=C/C(=CN)c1cc(OC(C)C)cc([C@@H](C)NC(=O)c2cc(N3CC(NC)C3)ccc2C)c1
• InChI: InChI=1S/C27H37N5O2/c1-17(2)34-25-10-20(9-21(11-25)22(13-28)14-29-5)19(4)31-27(33)26-12-24(8-7-18(26)3)32-15-23(16-32)30-6/h7-14,17,19,23,30H,15-16,28H2,1-6H3,(H,31,33)/b22-13?,29-14+/t19-/m1/s1
• InChIKey: GHLNXXRMRNDYOE-OHCQCSGKSA-N
• XLogP: 3.68
• TPSA: 91.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.63
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-propan-2-yloxyphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide?

The IUPAC name of N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-propan-2-yloxyphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide (CID 174284116) is N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-propan-2-yloxyphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide.

What is the SMILES notation for N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-propan-2-yloxyphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide?

The canonical SMILES for N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-propan-2-yloxyphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide is C/N=C/C(=CN)c1cc(OC(C)C)cc([C@@H](C)NC(=O)c2cc(N3CC(NC)C3)ccc2C)c1.

What is the InChIKey of N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-propan-2-yloxyphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide?

The InChIKey is GHLNXXRMRNDYOE-OHCQCSGKSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-17(2)34-25-10-20(9-21(11-25)22(13-28)14-29-5)19(4)31-27(33)26-12-24(8-7-18(26)3)32-15-23(16-32)30-6/h7-14,17,19,23,30H,15-16,28H2,1-6H3,(H,31,33)/b22-13?,29-14+/t19-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-propan-2-yloxyphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide?

N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-propan-2-yloxyphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide has a molecular weight of 463.63 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(1-amino-3-methyliminoprop-1-en-2-yl)-5-propan-2-yloxyphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide is sourced from PubChem (CID 174284116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).