N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide

C38H40N6O — CID 23995144

About N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide

N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide (PubChem CID 23995144) has the molecular formula C38H40N6O and a molecular weight of 596.78 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide
• PubChem CID: 23995144
• Molecular Formula: C38H40N6O
• Molecular Weight: 596.78 g/mol
• Exact Mass: 596.33
• IUPAC Name: N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide
• SMILES: NCc1cccc(CN(Cc2cccc(-c3ccc(N4CCN(c5ccccn5)CC4)c(N)c3)c2)C(=O)Cc2ccccc2)c1
• InChI: InChI=1S/C38H40N6O/c39-26-30-10-6-11-31(22-30)27-44(38(45)24-29-8-2-1-3-9-29)28-32-12-7-13-33(23-32)34-15-16-36(35(40)25-34)42-18-20-43(21-19-42)37-14-4-5-17-41-37/h1-17,22-23,25H,18-21,24,26-28,39-40H2
• InChIKey: ABEAJQFUKINFLF-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 91.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.78
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide?

The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide (CID 23995144) is N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide.

What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide?

The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide is NCc1cccc(CN(Cc2cccc(-c3ccc(N4CCN(c5ccccn5)CC4)c(N)c3)c2)C(=O)Cc2ccccc2)c1.

What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide?

The InChIKey is ABEAJQFUKINFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O/c39-26-30-10-6-11-31(22-30)27-44(38(45)24-29-8-2-1-3-9-29)28-32-12-7-13-33(23-32)34-15-16-36(35(40)25-34)42-18-20-43(21-19-42)37-14-4-5-17-41-37/h1-17,22-23,25H,18-21,24,26-28,39-40H2.

What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide?

N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide has a molecular weight of 596.78 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(aminomethyl)phenyl]methyl]-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]-2-phenylacetamide is sourced from PubChem (CID 23995144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).