4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide

C13H13ClN2O2 — CID 90549738

IUPAC4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)CCCl)cc1
InChIInChI=1S/C13H13ClN2O2/c14-8-7-12(17)16-9-1-2-10-3-5-11(6-4-10)13(15)18/h3-6H,7-9H2,(H2,15,18)(H,16,17)
InChIKeyBKXCKMWGQBMHJM-UHFFFAOYSA-N
MW264.71 g/mol
LogP0.88
Rot. Bonds4

About 4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide

4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide (PubChem CID 90549738) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide.

Molecular Properties

Compound Name4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide
PubChem CID90549738
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)CCCl)cc1
InChIInChI=1S/C13H13ClN2O2/c14-8-7-12(17)16-9-1-2-10-3-5-11(6-4-10)13(15)18/h3-6H,7-9H2,(H2,15,18)(H,16,17)
InChIKeyBKXCKMWGQBMHJM-UHFFFAOYSA-N
XLogP0.88
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-chlorobutanoylamino)prop-1-ynyl]benzamide
CID 90549739
4-[3-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]prop-1-ynyl]benzamide
CID 90549694
4-[3-(3-phenylpropanoylamino)prop-1-ynyl]benzamide
CID 90549829
4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide
CID 90549830
4-[3-[(4-chlorobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549768
4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
CID 90549800
4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide
CID 90549909
4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549771
4-[3-[(2-naphthalen-1-ylacetyl)amino]prop-1-ynyl]benzamide
CID 90549825
3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide
CID 90548377
4-[3-[(4-acetamidobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549691
4-[3-[[4-(dimethylamino)benzoyl]amino]prop-1-ynyl]benzamide
CID 90549900

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide?
The IUPAC name of 4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide (CID 90549738) is 4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide.
What is the SMILES notation for 4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide?
The canonical SMILES for 4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide is NC(=O)c1ccc(C#CCNC(=O)CCCl)cc1.
What is the InChIKey of 4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide?
The InChIKey is BKXCKMWGQBMHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c14-8-7-12(17)16-9-1-2-10-3-5-11(6-4-10)13(15)18/h3-6H,7-9H2,(H2,15,18)(H,16,17).
What are the key properties of 4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide?
4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide has a molecular weight of 264.71 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide is sourced from PubChem (CID 90549738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).