N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide

C41H43ClN6O — CID 18763037

About N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide

N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide (PubChem CID 18763037) has the molecular formula C41H43ClN6O and a molecular weight of 671.29 g/mol. Its IUPAC name is N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide
• PubChem CID: 18763037
• Molecular Formula: C41H43ClN6O
• Molecular Weight: 671.29 g/mol
• Exact Mass: 670.32
• IUPAC Name: N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide
• SMILES: Cn1c(CCc2ccc(CN)cc2)nc2cc(N(Cc3cccc4ccccc34)C(=O)CN3CCC(Nc4ccccc4Cl)CC3)ccc21
• InChI: InChI=1S/C41H43ClN6O/c1-46-39-19-18-34(25-38(39)45-40(46)20-17-29-13-15-30(26-43)16-14-29)48(27-32-9-6-8-31-7-2-3-10-35(31)32)41(49)28-47-23-21-33(22-24-47)44-37-12-5-4-11-36(37)42/h2-16,18-19,25,33,44H,17,20-24,26-28,43H2,1H3
• InChIKey: RZBBBDKXCQCHEG-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 79.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.29
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide?

The IUPAC name of N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide (CID 18763037) is N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide.

What is the SMILES notation for N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide?

The canonical SMILES for N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide is Cn1c(CCc2ccc(CN)cc2)nc2cc(N(Cc3cccc4ccccc34)C(=O)CN3CCC(Nc4ccccc4Cl)CC3)ccc21.

What is the InChIKey of N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide?

The InChIKey is RZBBBDKXCQCHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43ClN6O/c1-46-39-19-18-34(25-38(39)45-40(46)20-17-29-13-15-30(26-43)16-14-29)48(27-32-9-6-8-31-7-2-3-10-35(31)32)41(49)28-47-23-21-33(22-24-47)44-37-12-5-4-11-36(37)42/h2-16,18-19,25,33,44H,17,20-24,26-28,43H2,1H3.

What are the key properties of N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide?

N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide has a molecular weight of 671.29 g/mol, XLogP of 7.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(2-chloroanilino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide is sourced from PubChem (CID 18763037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).