N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-[ethyl-[4-(methylamino)cyclohexyl]amino]-5-(3-hydroxy-3-methylbut-1-ynyl)-2-methylbenzamide

C30H44N4O2 — CID 123846922

About N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-[ethyl-[4-(methylamino)cyclohexyl]amino]-5-(3-hydroxy-3-methylbut-1-ynyl)-2-methylbenzamide

N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-[ethyl-[4-(methylamino)cyclohexyl]amino]-5-(3-hydroxy-3-methylbut-1-ynyl)-2-methylbenzamide (PubChem CID 123846922) has the molecular formula C30H44N4O2 and a molecular weight of 492.71 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-[ethyl-[4-(methylamino)cyclohexyl]amino]-5-(3-hydroxy-3-methylbut-1-ynyl)-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-[ethyl-[4-(methylamino)cyclohexyl]amino]-5-(3-hydroxy-3-methylbut-1-ynyl)-2-methylbenzamide
• PubChem CID: 123846922
• Molecular Formula: C30H44N4O2
• Molecular Weight: 492.71 g/mol
• Exact Mass: 492.35
• IUPAC Name: N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-[ethyl-[4-(methylamino)cyclohexyl]amino]-5-(3-hydroxy-3-methylbut-1-ynyl)-2-methylbenzamide
• SMILES: CCN(c1cc(C#CC(C)(C)O)cc(C(=O)NCC2=C(C)CC(C)=NC2)c1C)C1CCC(NC)CC1
• InChI: InChI=1S/C30H44N4O2/c1-8-34(26-11-9-25(31-7)10-12-26)28-17-23(13-14-30(5,6)36)16-27(22(28)4)29(35)33-19-24-18-32-21(3)15-20(24)2/h16-17,25-26,31,36H,8-12,15,18-19H2,1-7H3,(H,33,35)
• InChIKey: PXBXZHFNAYQBLA-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 76.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.71
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-[ethyl-[4-(methylamino)cyclohexyl]amino]-5-(3-hydroxy-3-methylbut-1-ynyl)-2-methylbenzamide?

The IUPAC name of N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-[ethyl-[4-(methylamino)cyclohexyl]amino]-5-(3-hydroxy-3-methylbut-1-ynyl)-2-methylbenzamide (CID 123846922) is N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-[ethyl-[4-(methylamino)cyclohexyl]amino]-5-(3-hydroxy-3-methylbut-1-ynyl)-2-methylbenzamide.

What is the SMILES notation for N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-[ethyl-[4-(methylamino)cyclohexyl]amino]-5-(3-hydroxy-3-methylbut-1-ynyl)-2-methylbenzamide?

The canonical SMILES for N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-[ethyl-[4-(methylamino)cyclohexyl]amino]-5-(3-hydroxy-3-methylbut-1-ynyl)-2-methylbenzamide is CCN(c1cc(C#CC(C)(C)O)cc(C(=O)NCC2=C(C)CC(C)=NC2)c1C)C1CCC(NC)CC1.

What is the InChIKey of N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-[ethyl-[4-(methylamino)cyclohexyl]amino]-5-(3-hydroxy-3-methylbut-1-ynyl)-2-methylbenzamide?

The InChIKey is PXBXZHFNAYQBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O2/c1-8-34(26-11-9-25(31-7)10-12-26)28-17-23(13-14-30(5,6)36)16-27(22(28)4)29(35)33-19-24-18-32-21(3)15-20(24)2/h16-17,25-26,31,36H,8-12,15,18-19H2,1-7H3,(H,33,35).

What are the key properties of N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-[ethyl-[4-(methylamino)cyclohexyl]amino]-5-(3-hydroxy-3-methylbut-1-ynyl)-2-methylbenzamide?

N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-[ethyl-[4-(methylamino)cyclohexyl]amino]-5-(3-hydroxy-3-methylbut-1-ynyl)-2-methylbenzamide has a molecular weight of 492.71 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]-3-[ethyl-[4-(methylamino)cyclohexyl]amino]-5-(3-hydroxy-3-methylbut-1-ynyl)-2-methylbenzamide is sourced from PubChem (CID 123846922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).