N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(3-methylbutyl)butanamide

C29H35ClN2O4 — CID 4180359

About N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(3-methylbutyl)butanamide

N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(3-methylbutyl)butanamide (PubChem CID 4180359) has the molecular formula C29H35ClN2O4 and a molecular weight of 511.06 g/mol. Its IUPAC name is N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(3-methylbutyl)butanamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(3-methylbutyl)butanamide
• PubChem CID: 4180359
• Molecular Formula: C29H35ClN2O4
• Molecular Weight: 511.06 g/mol
• Exact Mass: 510.23
• IUPAC Name: N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(3-methylbutyl)butanamide
• SMILES: Cc1ccc2occ(CN(Cc3ccccc3)C(=O)CN(CCC(C)C)C(=O)CCCCl)c(=O)c2c1
• InChI: InChI=1S/C29H35ClN2O4/c1-21(2)13-15-31(27(33)10-7-14-30)19-28(34)32(17-23-8-5-4-6-9-23)18-24-20-36-26-12-11-22(3)16-25(26)29(24)35/h4-6,8-9,11-12,16,20-21H,7,10,13-15,17-19H2,1-3H3
• InChIKey: WZLGGOAVDOGNEB-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 70.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.06
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(3-methylbutyl)butanamide (CID 4180359) is N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(3-methylbutyl)butanamide.

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

The canonical SMILES for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(3-methylbutyl)butanamide is Cc1ccc2occ(CN(Cc3ccccc3)C(=O)CN(CCC(C)C)C(=O)CCCCl)c(=O)c2c1.

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

The InChIKey is WZLGGOAVDOGNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O4/c1-21(2)13-15-31(27(33)10-7-14-30)19-28(34)32(17-23-8-5-4-6-9-23)18-24-20-36-26-12-11-22(3)16-25(26)29(24)35/h4-6,8-9,11-12,16,20-21H,7,10,13-15,17-19H2,1-3H3.

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

N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(3-methylbutyl)butanamide has a molecular weight of 511.06 g/mol, XLogP of 5.52, 12 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]-4-chloro-N-(3-methylbutyl)butanamide is sourced from PubChem (CID 4180359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).