N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide

C30H29N3O4 — CID 4548119

IUPACN-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)Nc1ccccc1
InChIInChI=1S/C30H29N3O4/c1-3-16-32(30(36)31-25-12-8-5-9-13-25)20-28(34)33(18-23-10-6-4-7-11-23)19-24-21-37-27-15-14-22(2)17-26(27)29(24)35/h3-15,17,21H,1,16,18-20H2,2H3,(H,31,36)
InChIKeyCRBONRJOFPAWSW-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.35
Rot. Bonds9

About N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide

N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide (PubChem CID 4548119) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide
PubChem CID4548119
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC NameN-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)Nc1ccccc1
InChIInChI=1S/C30H29N3O4/c1-3-16-32(30(36)31-25-12-8-5-9-13-25)20-28(34)33(18-23-10-6-4-7-11-23)19-24-21-37-27-15-14-22(2)17-26(27)29(24)35/h3-15,17,21H,1,16,18-20H2,2H3,(H,31,36)
InChIKeyCRBONRJOFPAWSW-UHFFFAOYSA-N
XLogP5.35
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 3488960
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-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 5175760
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-N-[(6-methyl-4-oxochromen-3-yl)methyl]butanamide
CID 42785941
N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 4085635
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-benzyl-2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 4278946
ethyl 2-[[[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-butylcarbamoyl]amino]acetate
CID 4064065
1-benzyl-1-[(6-methyl-4-oxochromen-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 4013344

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide?
The IUPAC name of N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide (CID 4548119) is N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide.
What is the SMILES notation for N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide?
The canonical SMILES for N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)Nc1ccccc1.
What is the InChIKey of N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide?
The InChIKey is CRBONRJOFPAWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-3-16-32(30(36)31-25-12-8-5-9-13-25)20-28(34)33(18-23-10-6-4-7-11-23)19-24-21-37-27-15-14-22(2)17-26(27)29(24)35/h3-15,17,21H,1,16,18-20H2,2H3,(H,31,36).
What are the key properties of N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide?
N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide has a molecular weight of 495.58 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide is sourced from PubChem (CID 4548119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).