N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide

C34H38N2O6 — CID 4090960

IUPACN-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
SMILESCOc1cc(OC)cc(C(=O)N(CCC(C)C)CC(=O)N(Cc2ccccc2)Cc2coc3ccc(C)cc3c2=O)c1
InChIInChI=1S/C34H38N2O6/c1-23(2)13-14-35(34(39)26-16-28(40-4)18-29(17-26)41-5)21-32(37)36(19-25-9-7-6-8-10-25)20-27-22-42-31-12-11-24(3)15-30(31)33(27)38/h6-12,15-18,22-23H,13-14,19-21H2,1-5H3
InChIKeyMBYOPZRHUFTNEI-UHFFFAOYSA-N
MW570.69 g/mol
LogP5.84
Rot. Bonds12

About N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide

N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide (PubChem CID 4090960) has the molecular formula C34H38N2O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
PubChem CID4090960
Molecular FormulaC34H38N2O6
Molecular Weight570.69 g/mol
Exact Mass570.27
IUPAC NameN-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
SMILESCOc1cc(OC)cc(C(=O)N(CCC(C)C)CC(=O)N(Cc2ccccc2)Cc2coc3ccc(C)cc3c2=O)c1
InChIInChI=1S/C34H38N2O6/c1-23(2)13-14-35(34(39)26-16-28(40-4)18-29(17-26)41-5)21-32(37)36(19-25-9-7-6-8-10-25)20-27-22-42-31-12-11-24(3)15-30(31)33(27)38/h6-12,15-18,22-23H,13-14,19-21H2,1-5H3
InChIKeyMBYOPZRHUFTNEI-UHFFFAOYSA-N
XLogP5.84
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide?
The IUPAC name of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide (CID 4090960) is N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide.
What is the SMILES notation for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide?
The canonical SMILES for N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide is COc1cc(OC)cc(C(=O)N(CCC(C)C)CC(=O)N(Cc2ccccc2)Cc2coc3ccc(C)cc3c2=O)c1.
What is the InChIKey of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide?
The InChIKey is MBYOPZRHUFTNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O6/c1-23(2)13-14-35(34(39)26-16-28(40-4)18-29(17-26)41-5)21-32(37)36(19-25-9-7-6-8-10-25)20-27-22-42-31-12-11-24(3)15-30(31)33(27)38/h6-12,15-18,22-23H,13-14,19-21H2,1-5H3.
What are the key properties of N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide?
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide has a molecular weight of 570.69 g/mol, XLogP of 5.84, 12 rotatable bonds, 0 hydrogen bond donors, and 6 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]-3,5-dimethoxy-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 4090960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).