N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-chlorobenzamide

C31H31ClN2O4 — CID 5081173

About N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-chlorobenzamide

N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-chlorobenzamide (PubChem CID 5081173) has the molecular formula C31H31ClN2O4 and a molecular weight of 531.05 g/mol. Its IUPAC name is N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-chlorobenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-chlorobenzamide
• PubChem CID: 5081173
• Molecular Formula: C31H31ClN2O4
• Molecular Weight: 531.05 g/mol
• Exact Mass: 530.20
• IUPAC Name: N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-chlorobenzamide
• SMILES: CCCCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)c1cccc(Cl)c1
• InChI: InChI=1S/C31H31ClN2O4/c1-3-4-15-33(31(37)24-11-8-12-26(32)17-24)20-29(35)34(18-23-9-6-5-7-10-23)19-25-21-38-28-14-13-22(2)16-27(28)30(25)36/h5-14,16-17,21H,3-4,15,18-20H2,1-2H3
• InChIKey: JRBQOCVDQGXSOU-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 70.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.05
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-chlorobenzamide?

The IUPAC name of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-chlorobenzamide (CID 5081173) is N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-chlorobenzamide.

What is the SMILES notation for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-chlorobenzamide?

The canonical SMILES for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-chlorobenzamide is CCCCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)c1cccc(Cl)c1.

What is the InChIKey of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-chlorobenzamide?

The InChIKey is JRBQOCVDQGXSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN2O4/c1-3-4-15-33(31(37)24-11-8-12-26(32)17-24)20-29(35)34(18-23-9-6-5-7-10-23)19-25-21-38-28-14-13-22(2)16-27(28)30(25)36/h5-14,16-17,21H,3-4,15,18-20H2,1-2H3.

What are the key properties of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-chlorobenzamide?

N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-chlorobenzamide has a molecular weight of 531.05 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-chlorobenzamide is sourced from PubChem (CID 5081173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).