3-[(4-aminocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide

C31H48N6O — CID 89095835

About 3-[(4-aminocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide

3-[(4-aminocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 89095835) has the molecular formula C31H48N6O and a molecular weight of 520.77 g/mol. Its IUPAC name is 3-[(4-aminocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[(4-aminocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide
• PubChem CID: 89095835
• Molecular Formula: C31H48N6O
• Molecular Weight: 520.77 g/mol
• Exact Mass: 520.39
• IUPAC Name: 3-[(4-aminocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide
• SMILES: C=C1NC(C)=CC(C)=C1CNC(=O)c1cc(CN2CCN(C)CC2)cc(N(CC)C2CCC(N)CC2)c1C
• InChI: InChI=1S/C31H48N6O/c1-7-37(27-10-8-26(32)9-11-27)30-18-25(20-36-14-12-35(6)13-15-36)17-28(23(30)4)31(38)33-19-29-21(2)16-22(3)34-24(29)5/h16-18,26-27,34H,5,7-15,19-20,32H2,1-4,6H3,(H,33,38)
• InChIKey: NCJQWFGWYBKOCK-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 76.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.77
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide?

The IUPAC name of 3-[(4-aminocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 89095835) is 3-[(4-aminocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide.

What is the SMILES notation for 3-[(4-aminocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide?

The canonical SMILES for 3-[(4-aminocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide is C=C1NC(C)=CC(C)=C1CNC(=O)c1cc(CN2CCN(C)CC2)cc(N(CC)C2CCC(N)CC2)c1C.

What is the InChIKey of 3-[(4-aminocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide?

The InChIKey is NCJQWFGWYBKOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N6O/c1-7-37(27-10-8-26(32)9-11-27)30-18-25(20-36-14-12-35(6)13-15-36)17-28(23(30)4)31(38)33-19-29-21(2)16-22(3)34-24(29)5/h16-18,26-27,34H,5,7-15,19-20,32H2,1-4,6H3,(H,33,38).

What are the key properties of 3-[(4-aminocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide?

3-[(4-aminocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 520.77 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-aminocyclohexyl)-ethylamino]-N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 89095835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).