3-[(4-acetamidocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(Z)-1-iminobut-2-en-2-yl]-2-methylbenzamide

C29H39N5O3 — CID 126761542

About 3-[(4-acetamidocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(Z)-1-iminobut-2-en-2-yl]-2-methylbenzamide

3-[(4-acetamidocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(Z)-1-iminobut-2-en-2-yl]-2-methylbenzamide (PubChem CID 126761542) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is 3-[(4-acetamidocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(Z)-1-iminobut-2-en-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 3-[(4-acetamidocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(Z)-1-iminobut-2-en-2-yl]-2-methylbenzamide
• PubChem CID: 126761542
• Molecular Formula: C29H39N5O3
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.31
• IUPAC Name: 3-[(4-acetamidocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(Z)-1-iminobut-2-en-2-yl]-2-methylbenzamide
• SMILES: [H]/N=C/C(=C\C)c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(C)C2CCC(NC(C)=O)CC2)c1
• InChI: InChI=1S/C29H39N5O3/c1-7-21(15-30)22-13-25(28(36)31-16-26-17(2)12-18(3)32-29(26)37)19(4)27(14-22)34(6)24-10-8-23(9-11-24)33-20(5)35/h7,12-15,23-24,30H,8-11,16H2,1-6H3,(H,31,36)(H,32,37)(H,33,35)/b21-7+,30-15+
• InChIKey: JEEDHUXJTGLYQY-OHCVLDHESA-N
• XLogP: 4.17
• TPSA: 118.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
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 3-[(4-acetamidocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(Z)-1-iminobut-2-en-2-yl]-2-methylbenzamide?

The IUPAC name of 3-[(4-acetamidocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(Z)-1-iminobut-2-en-2-yl]-2-methylbenzamide (CID 126761542) is 3-[(4-acetamidocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(Z)-1-iminobut-2-en-2-yl]-2-methylbenzamide.

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

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

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

The InChIKey is JEEDHUXJTGLYQY-OHCVLDHESA-N. The full InChI is InChI=1S/C29H39N5O3/c1-7-21(15-30)22-13-25(28(36)31-16-26-17(2)12-18(3)32-29(26)37)19(4)27(14-22)34(6)24-10-8-23(9-11-24)33-20(5)35/h7,12-15,23-24,30H,8-11,16H2,1-6H3,(H,31,36)(H,32,37)(H,33,35)/b21-7+,30-15+.

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

3-[(4-acetamidocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(Z)-1-iminobut-2-en-2-yl]-2-methylbenzamide has a molecular weight of 505.66 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-acetamidocyclohexyl)-methylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[(Z)-1-iminobut-2-en-2-yl]-2-methylbenzamide is sourced from PubChem (CID 126761542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).