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

C20H21ClN2O3 — CID 108539491

IUPAC3-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
SMILESCc1ccc(C(=O)CCC(=O)NCCNC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H21ClN2O3/c1-14-5-7-15(8-6-14)18(24)9-10-19(25)22-11-12-23-20(26)16-3-2-4-17(21)13-16/h2-8,13H,9-12H2,1H3,(H,22,25)(H,23,26)
InChIKeyMTAFSGBFLWYVLL-UHFFFAOYSA-N
MW372.85 g/mol
LogP3.16
Rot. Bonds8

About 3-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide

3-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide (PubChem CID 108539491) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is 3-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
PubChem CID108539491
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name3-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
SMILESCc1ccc(C(=O)CCC(=O)NCCNC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H21ClN2O3/c1-14-5-7-15(8-6-14)18(24)9-10-19(25)22-11-12-23-20(26)16-3-2-4-17(21)13-16/h2-8,13H,9-12H2,1H3,(H,22,25)(H,23,26)
InChIKeyMTAFSGBFLWYVLL-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

2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108540671
3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 33321522
2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108539580
4-chloro-N-[2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]benzamide
CID 134039930
2-fluoro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108538205
3-chloro-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]benzamide
CID 108571437
N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]pentanamide
CID 108540679
N-[(Z)-3-aminopent-3-enyl]-3-chlorobenzamide
CID 118524324
3-chloro-N-(2-hydroxyethyl)benzamide
CID 2181761
2,2-dimethyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]propanamide
CID 108540704
4-(3-chlorophenyl)-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
CID 110676338
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-4-(3-chlorophenyl)-4-oxobutanamide
CID 110427133

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide (CID 108539491) is 3-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide is Cc1ccc(C(=O)CCC(=O)NCCNC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide?
The InChIKey is MTAFSGBFLWYVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-14-5-7-15(8-6-14)18(24)9-10-19(25)22-11-12-23-20(26)16-3-2-4-17(21)13-16/h2-8,13H,9-12H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 3-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide?
3-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 3-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide is sourced from PubChem (CID 108539491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).