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

C31H30Cl2N2O4 — CID 42786276

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

N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-2,4-dichlorobenzamide (PubChem CID 42786276) has the molecular formula C31H30Cl2N2O4 and a molecular weight of 565.50 g/mol. Its IUPAC name is N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-2,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-2,4-dichlorobenzamide
• PubChem CID: 42786276
• Molecular Formula: C31H30Cl2N2O4
• Molecular Weight: 565.50 g/mol
• Exact Mass: 564.16
• IUPAC Name: N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-2,4-dichlorobenzamide
• SMILES: CCCCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C31H30Cl2N2O4/c1-3-4-14-34(31(38)25-12-11-24(32)16-27(25)33)19-29(36)35(17-22-8-6-5-7-9-22)18-23-20-39-28-13-10-21(2)15-26(28)30(23)37/h5-13,15-16,20H,3-4,14,17-19H2,1-2H3
• InChIKey: MAVQRZYUBLAOOZ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 70.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	6.88
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-2,4-dichlorobenzamide?

The IUPAC name of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-2,4-dichlorobenzamide (CID 42786276) is N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-2,4-dichlorobenzamide.

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

The canonical SMILES for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-2,4-dichlorobenzamide is CCCCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)c1ccc(Cl)cc1Cl.

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

The InChIKey is MAVQRZYUBLAOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N2O4/c1-3-4-14-34(31(38)25-12-11-24(32)16-27(25)33)19-29(36)35(17-22-8-6-5-7-9-22)18-23-20-39-28-13-10-21(2)15-26(28)30(23)37/h5-13,15-16,20H,3-4,14,17-19H2,1-2H3.

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

N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-2,4-dichlorobenzamide has a molecular weight of 565.50 g/mol, XLogP of 6.88, 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-2,4-dichlorobenzamide is sourced from PubChem (CID 42786276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).