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

C25H25ClN2O4 — CID 4302409

IUPACN-benzyl-2-[(2-chloroacetyl)-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)CCl
InChIInChI=1S/C25H25ClN2O4/c1-3-11-27(23(29)13-26)16-24(30)28(14-19-7-5-4-6-8-19)15-20-17-32-22-10-9-18(2)12-21(22)25(20)31/h3-10,12,17H,1,11,13-16H2,2H3
InChIKeyBOLUOYOQQYUTGT-UHFFFAOYSA-N
MW452.94 g/mol
LogP3.88
Rot. Bonds9

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

N-benzyl-2-[(2-chloroacetyl)-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide (PubChem CID 4302409) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is N-benzyl-2-[(2-chloroacetyl)-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2-chloroacetyl)-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
PubChem CID4302409
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC NameN-benzyl-2-[(2-chloroacetyl)-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
SMILESC=CCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)CCl
InChIInChI=1S/C25H25ClN2O4/c1-3-11-27(23(29)13-26)16-24(30)28(14-19-7-5-4-6-8-19)15-20-17-32-22-10-9-18(2)12-21(22)25(20)31/h3-10,12,17H,1,11,13-16H2,2H3
InChIKeyBOLUOYOQQYUTGT-UHFFFAOYSA-N
XLogP3.88
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbutanamide
CID 42786292
N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]-2-[phenylcarbamoyl(prop-2-enyl)amino]acetamide
CID 4548119
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-2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 3488960
N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]butanamide
CID 42785941
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(3-methylbutyl)butanamide
CID 4180359
N-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 4044642
N-benzyl-2-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 4044640
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]-N-(2-methoxyethyl)pentanamide
CID 5044714
N-benzyl-2-methyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 42785956

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-chloroacetyl)-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(2-chloroacetyl)-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide (CID 4302409) is N-benzyl-2-[(2-chloroacetyl)-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(2-chloroacetyl)-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(2-chloroacetyl)-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)CCl.
What is the InChIKey of N-benzyl-2-[(2-chloroacetyl)-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?
The InChIKey is BOLUOYOQQYUTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c1-3-11-27(23(29)13-26)16-24(30)28(14-19-7-5-4-6-8-19)15-20-17-32-22-10-9-18(2)12-21(22)25(20)31/h3-10,12,17H,1,11,13-16H2,2H3.
What are the key properties of N-benzyl-2-[(2-chloroacetyl)-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?
N-benzyl-2-[(2-chloroacetyl)-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide has a molecular weight of 452.94 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2-chloroacetyl)-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide is sourced from PubChem (CID 4302409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).