4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide

C20H17ClN2O3 — CID 90549694

IUPAC4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)CCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H17ClN2O3/c21-17-9-7-15(8-10-17)18(24)11-12-19(25)23-13-1-2-14-3-5-16(6-4-14)20(22)26/h3-10H,11-13H2,(H2,22,26)(H,23,25)
InChIKeyVVUGNHZBMIRLHM-UHFFFAOYSA-N
MW368.82 g/mol
LogP2.57
Rot. Bonds6

About 4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide

4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide (PubChem CID 90549694) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is 4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide.

Molecular Properties

Compound Name4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide
PubChem CID90549694
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)CCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H17ClN2O3/c21-17-9-7-15(8-10-17)18(24)11-12-19(25)23-13-1-2-14-3-5-16(6-4-14)20(22)26/h3-10H,11-13H2,(H2,22,26)(H,23,25)
InChIKeyVVUGNHZBMIRLHM-UHFFFAOYSA-N
XLogP2.57
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide
CID 90548870
4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide
CID 90549738
4-[3-[(4-chlorobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549768
4-[3-(4-chlorobutanoylamino)prop-1-ynyl]benzamide
CID 90549739
4-[3-(3-phenylpropanoylamino)prop-1-ynyl]benzamide
CID 90549829
N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90548026
4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide
CID 90549830
4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide
CID 90549144
4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
CID 90549800
4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide
CID 51332500
N-(2-amino-2-methylpropyl)-4-(4-chlorophenyl)-4-oxobutanamide
CID 119629074
4-(4-chlorophenyl)-N-[(1-hydroxycyclobutyl)methyl]-4-oxobutanamide
CID 111445612

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide?
The IUPAC name of 4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide (CID 90549694) is 4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide.
What is the SMILES notation for 4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide?
The canonical SMILES for 4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide is NC(=O)c1ccc(C#CCNC(=O)CCC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide?
The InChIKey is VVUGNHZBMIRLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c21-17-9-7-15(8-10-17)18(24)11-12-19(25)23-13-1-2-14-3-5-16(6-4-14)20(22)26/h3-10H,11-13H2,(H2,22,26)(H,23,25).
What are the key properties of 4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide?
4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide has a molecular weight of 368.82 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide is sourced from PubChem (CID 90549694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).