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

C27H37N5O — CID 171086234

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

N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-propan-2-ylphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide (PubChem CID 171086234) has the molecular formula C27H37N5O and a molecular weight of 447.63 g/mol. Its IUPAC name is N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-propan-2-ylphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-propan-2-ylphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide
• PubChem CID: 171086234
• Molecular Formula: C27H37N5O
• Molecular Weight: 447.63 g/mol
• Exact Mass: 447.30
• IUPAC Name: N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-propan-2-ylphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide
• SMILES: C/N=C/C(=C\N)c1cc(C(C)C)cc([C@@H](C)NC(=O)c2cc(N3CC(NC)C3)ccc2C)c1
• InChI: InChI=1S/C27H37N5O/c1-17(2)20-9-21(11-22(10-20)23(13-28)14-29-5)19(4)31-27(33)26-12-25(8-7-18(26)3)32-15-24(16-32)30-6/h7-14,17,19,24,30H,15-16,28H2,1-6H3,(H,31,33)/b23-13+,29-14+/t19-/m1/s1
• InChIKey: FHAJMHUQXNAYAH-OEALAWDESA-N
• XLogP: 4.02
• TPSA: 82.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.63
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-propan-2-ylphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide?

The IUPAC name of N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-propan-2-ylphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide (CID 171086234) is N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-propan-2-ylphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide.

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

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

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

The InChIKey is FHAJMHUQXNAYAH-OEALAWDESA-N. The full InChI is InChI=1S/C27H37N5O/c1-17(2)20-9-21(11-22(10-20)23(13-28)14-29-5)19(4)31-27(33)26-12-25(8-7-18(26)3)32-15-24(16-32)30-6/h7-14,17,19,24,30H,15-16,28H2,1-6H3,(H,31,33)/b23-13+,29-14+/t19-/m1/s1.

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

N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-propan-2-ylphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide has a molecular weight of 447.63 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-5-propan-2-ylphenyl]ethyl]-2-methyl-5-[3-(methylamino)azetidin-1-yl]benzamide is sourced from PubChem (CID 171086234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).