N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide

C32H33N3O6 — CID 3488960

IUPACN-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C32H33N3O6/c1-5-15-34(32(38)33-27-13-12-25(39-3)17-29(27)40-4)20-30(36)35(18-23-9-7-6-8-10-23)19-24-21-41-28-14-11-22(2)16-26(28)31(24)37/h5-14,16-17,21H,1,15,18-20H2,2-4H3,(H,33,38)
InChIKeyUASCGVOBTLYAET-UHFFFAOYSA-N
MW555.63 g/mol
LogP5.37
Rot. Bonds11

About N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide

N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide (PubChem CID 3488960) has the molecular formula C32H33N3O6 and a molecular weight of 555.63 g/mol. Its IUPAC name is N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
PubChem CID3488960
Molecular FormulaC32H33N3O6
Molecular Weight555.63 g/mol
Exact Mass555.24
IUPAC NameN-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C32H33N3O6/c1-5-15-34(32(38)33-27-13-12-25(39-3)17-29(27)40-4)20-30(36)35(18-23-9-7-6-8-10-23)19-24-21-41-28-14-11-22(2)16-26(28)31(24)37/h5-14,16-17,21H,1,15,18-20H2,2-4H3,(H,33,38)
InChIKeyUASCGVOBTLYAET-UHFFFAOYSA-N
XLogP5.37
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 3522181
N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide
CID 4548119
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-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 5175760
N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 4085635
N-benzyl-2-[tert-butylcarbamoyl(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 4278946
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide
CID 5227550
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 4090960
N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]butanamide
CID 42785941
1-benzyl-1-[(6-methyl-4-oxochromen-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 4013344
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)pentanamide
CID 5044714

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide (CID 3488960) is N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-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)Nc1ccc(OC)cc1OC.
What is the InChIKey of N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?
The InChIKey is UASCGVOBTLYAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O6/c1-5-15-34(32(38)33-27-13-12-25(39-3)17-29(27)40-4)20-30(36)35(18-23-9-7-6-8-10-23)19-24-21-41-28-14-11-22(2)16-26(28)31(24)37/h5-14,16-17,21H,1,15,18-20H2,2-4H3,(H,33,38).
What are the key properties of N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?
N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide has a molecular weight of 555.63 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide is sourced from PubChem (CID 3488960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).