3-[(4-aminocyclohexyl)-methylamino]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide

C27H38N6O2 — CID 147251992

About 3-[(4-aminocyclohexyl)-methylamino]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide

3-[(4-aminocyclohexyl)-methylamino]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide (PubChem CID 147251992) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 3-[(4-aminocyclohexyl)-methylamino]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 3-[(4-aminocyclohexyl)-methylamino]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
• PubChem CID: 147251992
• Molecular Formula: C27H38N6O2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.31
• IUPAC Name: 3-[(4-aminocyclohexyl)-methylamino]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
• SMILES: C/N=C/C(=CN)c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCC(N)CC2)c1
• InChI: InChI=1S/C27H38N6O2/c1-16-10-17(2)32-27(35)24(16)15-31-26(34)23-11-19(20(13-28)14-30-4)12-25(18(23)3)33(5)22-8-6-21(29)7-9-22/h10-14,21-22H,6-9,15,28-29H2,1-5H3,(H,31,34)(H,32,35)/b20-13?,30-14+
• InChIKey: NVNABYZEYOJDOE-GTEBAKBHSA-N
• XLogP: 2.94
• TPSA: 129.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
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 3-[(4-aminocyclohexyl)-methylamino]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?

The IUPAC name of 3-[(4-aminocyclohexyl)-methylamino]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide (CID 147251992) is 3-[(4-aminocyclohexyl)-methylamino]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide.

What is the SMILES notation for 3-[(4-aminocyclohexyl)-methylamino]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?

The canonical SMILES for 3-[(4-aminocyclohexyl)-methylamino]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide is C/N=C/C(=CN)c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCC(N)CC2)c1.

What is the InChIKey of 3-[(4-aminocyclohexyl)-methylamino]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?

The InChIKey is NVNABYZEYOJDOE-GTEBAKBHSA-N. The full InChI is InChI=1S/C27H38N6O2/c1-16-10-17(2)32-27(35)24(16)15-31-26(34)23-11-19(20(13-28)14-30-4)12-25(18(23)3)33(5)22-8-6-21(29)7-9-22/h10-14,21-22H,6-9,15,28-29H2,1-5H3,(H,31,34)(H,32,35)/b20-13?,30-14+.

What are the key properties of 3-[(4-aminocyclohexyl)-methylamino]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?

3-[(4-aminocyclohexyl)-methylamino]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide has a molecular weight of 478.64 g/mol, XLogP of 2.94, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-aminocyclohexyl)-methylamino]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 147251992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).