N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butylbutanamide

C28H31ClN2O6 — CID 4639439

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butylbutanamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butylbutanamide (PubChem CID 4639439) has the molecular formula C28H31ClN2O6 and a molecular weight of 527.02 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butylbutanamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butylbutanamide
• PubChem CID: 4639439
• Molecular Formula: C28H31ClN2O6
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.19
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butylbutanamide
• SMILES: CCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1coc2ccc(Cl)cc2c1=O)C(=O)CCC
• InChI: InChI=1S/C28H31ClN2O6/c1-3-5-11-30(26(32)6-4-2)16-27(33)31(14-19-7-9-24-25(12-19)37-18-36-24)15-20-17-35-23-10-8-21(29)13-22(23)28(20)34/h7-10,12-13,17H,3-6,11,14-16,18H2,1-2H3
• InChIKey: YABMWBDQTSPHDO-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 89.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butylbutanamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butylbutanamide (CID 4639439) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butylbutanamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butylbutanamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butylbutanamide is CCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1coc2ccc(Cl)cc2c1=O)C(=O)CCC.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butylbutanamide?

The InChIKey is YABMWBDQTSPHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O6/c1-3-5-11-30(26(32)6-4-2)16-27(33)31(14-19-7-9-24-25(12-19)37-18-36-24)15-20-17-35-23-10-8-21(29)13-22(23)28(20)34/h7-10,12-13,17H,3-6,11,14-16,18H2,1-2H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butylbutanamide?

N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butylbutanamide has a molecular weight of 527.02 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl-[(6-chloro-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butylbutanamide is sourced from PubChem (CID 4639439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).