2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide

C20H21ClN2O3 — CID 108539580

IUPAC2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
SMILESCc1ccc(C(=O)CCC(=O)NCCNC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN2O3/c1-14-6-8-15(9-7-14)18(24)10-11-19(25)22-12-13-23-20(26)16-4-2-3-5-17(16)21/h2-9H,10-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyWWVWQFUXPUWZPB-UHFFFAOYSA-N
MW372.85 g/mol
LogP3.16
Rot. Bonds8

About 2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide

2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide (PubChem CID 108539580) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is 2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
PubChem CID108539580
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
SMILESCc1ccc(C(=O)CCC(=O)NCCNC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN2O3/c1-14-6-8-15(9-7-14)18(24)10-11-19(25)22-12-13-23-20(26)16-4-2-3-5-17(16)21/h2-9H,10-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyWWVWQFUXPUWZPB-UHFFFAOYSA-N
XLogP3.16
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108538205
2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108540671
3-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108539491
4-chloro-N-[2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]benzamide
CID 134039930
2-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]benzamide
CID 108571462
N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]pentanamide
CID 108540679
3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 33321522
2,2-dimethyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]propanamide
CID 108540704
ethyl 3-[3-[(2-chlorobenzoyl)amino]propanoylamino]propanoate
CID 91637595
N-(3-methylbutyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 110295011
2-chloro-N-[2-[(2-methoxyacetyl)amino]ethyl]benzamide
CID 47029147
2-chloro-N-[3-[(2-methylphenyl)methylamino]-3-oxopropyl]benzamide
CID 9104877

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide (CID 108539580) is 2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide is Cc1ccc(C(=O)CCC(=O)NCCNC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide?
The InChIKey is WWVWQFUXPUWZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-14-6-8-15(9-7-14)18(24)10-11-19(25)22-12-13-23-20(26)16-4-2-3-5-17(16)21/h2-9H,10-13H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide has a molecular weight of 372.85 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide is sourced from PubChem (CID 108539580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).