N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-methylbutyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide

C32H34ClN3O4 — CID 4085638

IUPACN-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-methylbutyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
SMILESCc1ccc2occ(CN(Cc3ccccc3)C(=O)CN(CCC(C)C)C(=O)Nc3ccc(Cl)cc3)c(=O)c2c1
InChIInChI=1S/C32H34ClN3O4/c1-22(2)15-16-35(32(39)34-27-12-10-26(33)11-13-27)20-30(37)36(18-24-7-5-4-6-8-24)19-25-21-40-29-14-9-23(3)17-28(29)31(25)38/h4-14,17,21-22H,15-16,18-20H2,1-3H3,(H,34,39)
InChIKeyFONRLDFCQFDURY-UHFFFAOYSA-N
MW560.09 g/mol
LogP6.86
Rot. Bonds10

About N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-methylbutyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide

N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-methylbutyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide (PubChem CID 4085638) has the molecular formula C32H34ClN3O4 and a molecular weight of 560.09 g/mol. Its IUPAC name is N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-methylbutyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-methylbutyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
PubChem CID4085638
Molecular FormulaC32H34ClN3O4
Molecular Weight560.09 g/mol
Exact Mass559.22
IUPAC NameN-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-methylbutyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
SMILESCc1ccc2occ(CN(Cc3ccccc3)C(=O)CN(CCC(C)C)C(=O)Nc3ccc(Cl)cc3)c(=O)c2c1
InChIInChI=1S/C32H34ClN3O4/c1-22(2)15-16-35(32(39)34-27-12-10-26(33)11-13-27)20-30(37)36(18-24-7-5-4-6-8-24)19-25-21-40-29-14-9-23(3)17-28(29)31(25)38/h4-14,17,21-22H,15-16,18-20H2,1-3H3,(H,34,39)
InChIKeyFONRLDFCQFDURY-UHFFFAOYSA-N
XLogP6.86
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.09
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(3-methylbutyl)butanamide
CID 4180359
N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide
CID 4548119
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide
CID 4059590
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 4090960
N-benzyl-2-[butyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 4064062
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(2-methoxyethyl)benzamide
CID 4052081
N-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 4044642
N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 4085635
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-2,4-dichlorobenzamide
CID 42786276
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[3-methylbutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3433814
N-benzyl-2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 4278946
N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]butanamide
CID 42785941

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-methylbutyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-methylbutyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide (CID 4085638) is N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-methylbutyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-methylbutyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-methylbutyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide is Cc1ccc2occ(CN(Cc3ccccc3)C(=O)CN(CCC(C)C)C(=O)Nc3ccc(Cl)cc3)c(=O)c2c1.
What is the InChIKey of N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-methylbutyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?
The InChIKey is FONRLDFCQFDURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O4/c1-22(2)15-16-35(32(39)34-27-12-10-26(33)11-13-27)20-30(37)36(18-24-7-5-4-6-8-24)19-25-21-40-29-14-9-23(3)17-28(29)31(25)38/h4-14,17,21-22H,15-16,18-20H2,1-3H3,(H,34,39).
What are the key properties of N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-methylbutyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?
N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-methylbutyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide has a molecular weight of 560.09 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-methylbutyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide is sourced from PubChem (CID 4085638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).