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

C17H13BrN2O2 — CID 90549771

IUPAC4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H13BrN2O2/c18-15-9-7-14(8-10-15)17(22)20-11-1-2-12-3-5-13(6-4-12)16(19)21/h3-10H,11H2,(H2,19,21)(H,20,22)
InChIKeyVZTSTFUXMAFOAM-UHFFFAOYSA-N
MW357.21 g/mol
LogP2.33
Rot. Bonds3

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

4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide (PubChem CID 90549771) has the molecular formula C17H13BrN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is 4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide.

Molecular Properties

Compound Name4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide
PubChem CID90549771
Molecular FormulaC17H13BrN2O2
Molecular Weight357.21 g/mol
Exact Mass356.02
IUPAC Name4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide
SMILESNC(=O)c1ccc(C#CCNC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H13BrN2O2/c18-15-9-7-14(8-10-15)17(22)20-11-1-2-12-3-5-13(6-4-12)16(19)21/h3-10H,11H2,(H2,19,21)(H,20,22)
InChIKeyVZTSTFUXMAFOAM-UHFFFAOYSA-N
XLogP2.33
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(4-chlorobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549768
4-[3-[(4-acetamidobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549691
4-[3-[[4-(dimethylamino)benzoyl]amino]prop-1-ynyl]benzamide
CID 90549900
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90549689
4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide
CID 90549909
4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide
CID 90549738
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1H-indole-5-carboxamide
CID 90549925
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1-methyltriazole-4-carboxamide
CID 90549917
4-[3-(4-chlorobutanoylamino)prop-1-ynyl]benzamide
CID 90549739
4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
CID 90549800
4-[3-[(2-naphthalen-1-ylacetyl)amino]prop-1-ynyl]benzamide
CID 90549825
N-[3-(4-acetamidophenyl)prop-2-ynyl]-4-methylbenzamide
CID 90551549

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide?
The IUPAC name of 4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide (CID 90549771) is 4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide.
What is the SMILES notation for 4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide?
The canonical SMILES for 4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide is NC(=O)c1ccc(C#CCNC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide?
The InChIKey is VZTSTFUXMAFOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2/c18-15-9-7-14(8-10-15)17(22)20-11-1-2-12-3-5-13(6-4-12)16(19)21/h3-10H,11H2,(H2,19,21)(H,20,22).
What are the key properties of 4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide?
4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide has a molecular weight of 357.21 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-bromobenzoyl)amino]prop-1-ynyl]benzamide is sourced from PubChem (CID 90549771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).