4-[[2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoyl]amino]-N,N-dimethyl-1H-benzimidazole-2-carboxamide

C29H29N5O4 — CID 18378624

About 4-[[2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoyl]amino]-N,N-dimethyl-1H-benzimidazole-2-carboxamide

4-[[2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoyl]amino]-N,N-dimethyl-1H-benzimidazole-2-carboxamide (PubChem CID 18378624) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-[[2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoyl]amino]-N,N-dimethyl-1H-benzimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoyl]amino]-N,N-dimethyl-1H-benzimidazole-2-carboxamide
• PubChem CID: 18378624
• Molecular Formula: C29H29N5O4
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.22
• IUPAC Name: 4-[[2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoyl]amino]-N,N-dimethyl-1H-benzimidazole-2-carboxamide
• SMILES: COc1cc(C(=O)N2CCCCc3ccccc32)ccc1C(=O)Nc1cccc2[nH]c(C(=O)N(C)C)nc12
• InChI: InChI=1S/C29H29N5O4/c1-33(2)29(37)26-30-21-11-8-12-22(25(21)32-26)31-27(35)20-15-14-19(17-24(20)38-3)28(36)34-16-7-6-10-18-9-4-5-13-23(18)34/h4-5,8-9,11-15,17H,6-7,10,16H2,1-3H3,(H,30,32)(H,31,35)
• InChIKey: DHLWYIGBGKEZLT-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 107.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoyl]amino]-N,N-dimethyl-1H-benzimidazole-2-carboxamide?

The IUPAC name of 4-[[2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoyl]amino]-N,N-dimethyl-1H-benzimidazole-2-carboxamide (CID 18378624) is 4-[[2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoyl]amino]-N,N-dimethyl-1H-benzimidazole-2-carboxamide.

What is the SMILES notation for 4-[[2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoyl]amino]-N,N-dimethyl-1H-benzimidazole-2-carboxamide?

The canonical SMILES for 4-[[2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoyl]amino]-N,N-dimethyl-1H-benzimidazole-2-carboxamide is COc1cc(C(=O)N2CCCCc3ccccc32)ccc1C(=O)Nc1cccc2[nH]c(C(=O)N(C)C)nc12.

What is the InChIKey of 4-[[2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoyl]amino]-N,N-dimethyl-1H-benzimidazole-2-carboxamide?

The InChIKey is DHLWYIGBGKEZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-33(2)29(37)26-30-21-11-8-12-22(25(21)32-26)31-27(35)20-15-14-19(17-24(20)38-3)28(36)34-16-7-6-10-18-9-4-5-13-23(18)34/h4-5,8-9,11-15,17H,6-7,10,16H2,1-3H3,(H,30,32)(H,31,35).

What are the key properties of 4-[[2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoyl]amino]-N,N-dimethyl-1H-benzimidazole-2-carboxamide?

4-[[2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoyl]amino]-N,N-dimethyl-1H-benzimidazole-2-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoyl]amino]-N,N-dimethyl-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 18378624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).