2-chloro-5-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide

C20H21ClN2O3 — CID 55991884

IUPAC2-chloro-5-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cc(NC(=O)CCC(=O)c2ccc(C)c(C)c2)ccc1Cl
InChIInChI=1S/C20H21ClN2O3/c1-12-4-5-14(10-13(12)2)18(24)8-9-19(25)23-15-6-7-17(21)16(11-15)20(26)22-3/h4-7,10-11H,8-9H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyVREBUIYMRBCGNC-UHFFFAOYSA-N
MW372.85 g/mol
LogP3.92
Rot. Bonds6

About 2-chloro-5-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide

2-chloro-5-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide (PubChem CID 55991884) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is 2-chloro-5-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-5-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide
PubChem CID55991884
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name2-chloro-5-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cc(NC(=O)CCC(=O)c2ccc(C)c(C)c2)ccc1Cl
InChIInChI=1S/C20H21ClN2O3/c1-12-4-5-14(10-13(12)2)18(24)8-9-19(25)23-15-6-7-17(21)16(11-15)20(26)22-3/h4-7,10-11H,8-9H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyVREBUIYMRBCGNC-UHFFFAOYSA-N
XLogP3.92
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108796648
2-chloro-5-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide
CID 55835897
2-chloro-5-[3-(ethylamino)propanoylamino]-N-methylbenzamide
CID 62835283
4-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 9040199
2-chloro-5-(5-hydroxypentanoylamino)-N-methylbenzamide
CID 79198792
2-chloro-N-methyl-5-(3-oxobutanoylamino)benzamide
CID 54867174
2-chloro-N-methyl-5-[4-(propan-2-ylamino)butanoylamino]benzamide
CID 60928255
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 29198112
N-(5-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 9272793
N-(3-acetamido-4-methoxyphenyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 35347912
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 9411502
N-[2-(4-chloroanilino)-2-oxoethyl]-4-(3,4-dimethylphenyl)-N-methyl-4-oxobutanamide
CID 9426396

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide?
The IUPAC name of 2-chloro-5-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide (CID 55991884) is 2-chloro-5-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-chloro-5-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide?
The canonical SMILES for 2-chloro-5-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide is CNC(=O)c1cc(NC(=O)CCC(=O)c2ccc(C)c(C)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide?
The InChIKey is VREBUIYMRBCGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-12-4-5-14(10-13(12)2)18(24)8-9-19(25)23-15-6-7-17(21)16(11-15)20(26)22-3/h4-7,10-11H,8-9H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of 2-chloro-5-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide?
2-chloro-5-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide has a molecular weight of 372.85 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide is sourced from PubChem (CID 55991884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).