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

C45H46N6O — CID 18763059

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

N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(naphthalen-2-ylamino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide (PubChem CID 18763059) has the molecular formula C45H46N6O and a molecular weight of 686.90 g/mol. Its IUPAC name is N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(naphthalen-2-ylamino)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-(naphthalen-2-ylamino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide
• PubChem CID: 18763059
• Molecular Formula: C45H46N6O
• Molecular Weight: 686.90 g/mol
• Exact Mass: 686.37
• IUPAC Name: N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(naphthalen-2-ylamino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide
• SMILES: Cn1c(CCc2ccc(CN)cc2)nc2cc(N(Cc3cccc4ccccc34)C(=O)CN3CCC(Nc4ccc5ccccc5c4)CC3)ccc21
• InChI: InChI=1S/C45H46N6O/c1-49-43-21-20-40(28-42(43)48-44(49)22-17-32-13-15-33(29-46)16-14-32)51(30-37-11-6-10-35-8-4-5-12-41(35)37)45(52)31-50-25-23-38(24-26-50)47-39-19-18-34-7-2-3-9-36(34)27-39/h2-16,18-21,27-28,38,47H,17,22-26,29-31,46H2,1H3
• InChIKey: XVYWDNMLOJYDDM-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 79.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.90
LogP ≤ 5	8.23
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-(naphthalen-2-ylamino)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-(naphthalen-2-ylamino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide (CID 18763059) is N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(naphthalen-2-ylamino)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-(naphthalen-2-ylamino)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-(naphthalen-2-ylamino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide is Cn1c(CCc2ccc(CN)cc2)nc2cc(N(Cc3cccc4ccccc34)C(=O)CN3CCC(Nc4ccc5ccccc5c4)CC3)ccc21.

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

The InChIKey is XVYWDNMLOJYDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N6O/c1-49-43-21-20-40(28-42(43)48-44(49)22-17-32-13-15-33(29-46)16-14-32)51(30-37-11-6-10-35-8-4-5-12-41(35)37)45(52)31-50-25-23-38(24-26-50)47-39-19-18-34-7-2-3-9-36(34)27-39/h2-16,18-21,27-28,38,47H,17,22-26,29-31,46H2,1H3.

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

N-[2-[2-[4-(aminomethyl)phenyl]ethyl]-1-methylbenzimidazol-5-yl]-2-[4-(naphthalen-2-ylamino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide has a molecular weight of 686.90 g/mol, XLogP of 8.23, 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-(naphthalen-2-ylamino)piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide is sourced from PubChem (CID 18763059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).