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

C36H47N7O2 — CID 67502926

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

4-[[[4-(dipropylamino)cyclohexyl]-(2-phenylacetyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (PubChem CID 67502926) has the molecular formula C36H47N7O2 and a molecular weight of 609.82 g/mol. Its IUPAC name is 4-[[[4-(dipropylamino)cyclohexyl]-(2-phenylacetyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[[4-(dipropylamino)cyclohexyl]-(2-phenylacetyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
• PubChem CID: 67502926
• Molecular Formula: C36H47N7O2
• Molecular Weight: 609.82 g/mol
• Exact Mass: 609.38
• IUPAC Name: 4-[[[4-(dipropylamino)cyclohexyl]-(2-phenylacetyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
• SMILES: CCCN(CCC)C1CCC(N(Cc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)C(=O)Cc2ccccc2)CC1
• InChI: InChI=1S/C36H47N7O2/c1-3-22-41(23-4-2)31-14-16-32(17-15-31)43(35(44)24-28-8-6-5-7-9-28)25-29-10-12-30(13-11-29)36(45)42(26-33-37-18-19-38-33)27-34-39-20-21-40-34/h5-13,18-21,31-32H,3-4,14-17,22-27H2,1-2H3,(H,37,38)(H,39,40)
• InChIKey: WDZMIXDLVXJREC-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 101.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.82
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[[4-(dipropylamino)cyclohexyl]-(2-phenylacetyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide (CID 67502926) is 4-[[[4-(dipropylamino)cyclohexyl]-(2-phenylacetyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide.

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

The canonical SMILES for 4-[[[4-(dipropylamino)cyclohexyl]-(2-phenylacetyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is CCCN(CCC)C1CCC(N(Cc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)C(=O)Cc2ccccc2)CC1.

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

The InChIKey is WDZMIXDLVXJREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N7O2/c1-3-22-41(23-4-2)31-14-16-32(17-15-31)43(35(44)24-28-8-6-5-7-9-28)25-29-10-12-30(13-11-29)36(45)42(26-33-37-18-19-38-33)27-34-39-20-21-40-34/h5-13,18-21,31-32H,3-4,14-17,22-27H2,1-2H3,(H,37,38)(H,39,40).

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

4-[[[4-(dipropylamino)cyclohexyl]-(2-phenylacetyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide has a molecular weight of 609.82 g/mol, XLogP of 5.98, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-(dipropylamino)cyclohexyl]-(2-phenylacetyl)amino]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide is sourced from PubChem (CID 67502926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).