N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide

C31H29ClN2O5 — CID 5175760

IUPACN-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C31H29ClN2O5/c1-3-15-33(30(36)21-38-26-12-10-25(32)11-13-26)19-29(35)34(17-23-7-5-4-6-8-23)18-24-20-39-28-14-9-22(2)16-27(28)31(24)37/h3-14,16,20H,1,15,17-19,21H2,2H3
InChIKeyKKCKZQWVEZCEER-UHFFFAOYSA-N
MW545.04 g/mol
LogP5.38
Rot. Bonds11

About N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide

N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide (PubChem CID 5175760) has the molecular formula C31H29ClN2O5 and a molecular weight of 545.04 g/mol. Its IUPAC name is N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
PubChem CID5175760
Molecular FormulaC31H29ClN2O5
Molecular Weight545.04 g/mol
Exact Mass544.18
IUPAC NameN-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C31H29ClN2O5/c1-3-15-33(30(36)21-38-26-12-10-25(32)11-13-26)19-29(35)34(17-23-7-5-4-6-8-23)18-24-20-39-28-14-9-22(2)16-27(28)31(24)37/h3-14,16,20H,1,15,17-19,21H2,2H3
InChIKeyKKCKZQWVEZCEER-UHFFFAOYSA-N
XLogP5.38
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.04
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(2-chloroacetyl)-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 4302409
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbutanamide
CID 42786292
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6-chloro-4-oxochromen-3-yl)methyl]-2-[(2-phenoxyacetyl)-prop-2-enylamino]acetamide
CID 5090726
N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide
CID 4548119
N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 3488960
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(2-methoxyethyl)benzamide
CID 4052081
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide
CID 5227550
N-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 4044642
N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]butanamide
CID 42785941
N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-methylbutyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 4085638
N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 42776543
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-2,4-dichlorobenzamide
CID 42786276

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide (CID 5175760) is N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?
The InChIKey is KKCKZQWVEZCEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN2O5/c1-3-15-33(30(36)21-38-26-12-10-25(32)11-13-26)19-29(35)34(17-23-7-5-4-6-8-23)18-24-20-39-28-14-9-22(2)16-27(28)31(24)37/h3-14,16,20H,1,15,17-19,21H2,2H3.
What are the key properties of N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?
N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide has a molecular weight of 545.04 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide is sourced from PubChem (CID 5175760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).