4-[[[4-(dipropylamino)cyclohexyl]-(2-hydroxyethyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

C30H45N7O2 — CID 67500991

About 4-[[[4-(dipropylamino)cyclohexyl]-(2-hydroxyethyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide

4-[[[4-(dipropylamino)cyclohexyl]-(2-hydroxyethyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (PubChem CID 67500991) has the molecular formula C30H45N7O2 and a molecular weight of 535.74 g/mol. Its IUPAC name is 4-[[[4-(dipropylamino)cyclohexyl]-(2-hydroxyethyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[[4-(dipropylamino)cyclohexyl]-(2-hydroxyethyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
• PubChem CID: 67500991
• Molecular Formula: C30H45N7O2
• Molecular Weight: 535.74 g/mol
• Exact Mass: 535.36
• IUPAC Name: 4-[[[4-(dipropylamino)cyclohexyl]-(2-hydroxyethyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
• SMILES: CCCN(CCC)C1CCC(N(CCO)Cc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)CC1
• InChI: InChI=1S/C30H45N7O2/c1-3-17-35(18-4-2)26-9-11-27(12-10-26)36(19-20-38)21-24-5-7-25(8-6-24)30(39)37(22-28-31-13-14-32-28)23-29-33-15-16-34-29/h5-8,13-16,26-27,38H,3-4,9-12,17-23H2,1-2H3,(H,31,32)(H,33,34)
• InChIKey: LKGRVSUCZGRLHM-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 104.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.74
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(dipropylamino)cyclohexyl]-(2-hydroxyethyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?

The IUPAC name of 4-[[[4-(dipropylamino)cyclohexyl]-(2-hydroxyethyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (CID 67500991) is 4-[[[4-(dipropylamino)cyclohexyl]-(2-hydroxyethyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.

What is the SMILES notation for 4-[[[4-(dipropylamino)cyclohexyl]-(2-hydroxyethyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?

The canonical SMILES for 4-[[[4-(dipropylamino)cyclohexyl]-(2-hydroxyethyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is CCCN(CCC)C1CCC(N(CCO)Cc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)CC1.

What is the InChIKey of 4-[[[4-(dipropylamino)cyclohexyl]-(2-hydroxyethyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?

The InChIKey is LKGRVSUCZGRLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N7O2/c1-3-17-35(18-4-2)26-9-11-27(12-10-26)36(19-20-38)21-24-5-7-25(8-6-24)30(39)37(22-28-31-13-14-32-28)23-29-33-15-16-34-29/h5-8,13-16,26-27,38H,3-4,9-12,17-23H2,1-2H3,(H,31,32)(H,33,34).

What are the key properties of 4-[[[4-(dipropylamino)cyclohexyl]-(2-hydroxyethyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide?

4-[[[4-(dipropylamino)cyclohexyl]-(2-hydroxyethyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide has a molecular weight of 535.74 g/mol, XLogP of 4.20, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-(dipropylamino)cyclohexyl]-(2-hydroxyethyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is sourced from PubChem (CID 67500991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).