1-(3-bromophenyl)-N-(3-phenylprop-2-ynyl)cyclopropane-1-carboxamide

C19H16BrNO — CID 51113044

IUPAC1-(3-bromophenyl)-N-(3-phenylprop-2-ynyl)cyclopropane-1-carboxamide
SMILESO=C(NCC#Cc1ccccc1)C1(c2cccc(Br)c2)CC1
InChIInChI=1S/C19H16BrNO/c20-17-10-4-9-16(14-17)19(11-12-19)18(22)21-13-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-10,14H,11-13H2,(H,21,22)
InChIKeyQENCMJCVSQSSCN-UHFFFAOYSA-N
MW354.25 g/mol
LogP3.65
Rot. Bonds3

About 1-(3-bromophenyl)-N-(3-phenylprop-2-ynyl)cyclopropane-1-carboxamide

1-(3-bromophenyl)-N-(3-phenylprop-2-ynyl)cyclopropane-1-carboxamide (PubChem CID 51113044) has the molecular formula C19H16BrNO and a molecular weight of 354.25 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-(3-phenylprop-2-ynyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-(3-phenylprop-2-ynyl)cyclopropane-1-carboxamide
PubChem CID51113044
Molecular FormulaC19H16BrNO
Molecular Weight354.25 g/mol
Exact Mass353.04
IUPAC Name1-(3-bromophenyl)-N-(3-phenylprop-2-ynyl)cyclopropane-1-carboxamide
SMILESO=C(NCC#Cc1ccccc1)C1(c2cccc(Br)c2)CC1
InChIInChI=1S/C19H16BrNO/c20-17-10-4-9-16(14-17)19(11-12-19)18(22)21-13-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-10,14H,11-13H2,(H,21,22)
InChIKeyQENCMJCVSQSSCN-UHFFFAOYSA-N
XLogP3.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-N-(3-phenylprop-2-ynyl)cyclobutane-1-carboxamide
CID 24669113
N-benzyl-1-(3-bromophenyl)cyclopropane-1-carboxamide
CID 134034329
1-(3-bromophenyl)-N-(2-hydroxypropyl)cyclopropane-1-carboxamide
CID 78855924
1-(3-bromophenyl)-N-(3-methylbutyl)cyclopropane-1-carboxamide
CID 134062174
1-ethylsulfonyl-4-phenyl-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide
CID 78841149
1-(3-bromophenyl)-N-[2-(diethylamino)ethyl]cyclopropane-1-carboxamide
CID 134034350
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-4-phenyloxane-4-carboxamide
CID 90549908
1-(3-bromophenyl)-N-[2-(4-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 134002168
N-[2-(4-aminophenyl)ethyl]-1-(3-bromophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119548478
1-(3-bromophenyl)cyclobutane-1-carboxylic acid
CID 16769973
1-(3-bromophenyl)-N-[2-(methylamino)propyl]cyclohexane-1-carboxamide
CID 120827705
1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid
CID 169487328

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-(3-phenylprop-2-ynyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-(3-phenylprop-2-ynyl)cyclopropane-1-carboxamide (CID 51113044) is 1-(3-bromophenyl)-N-(3-phenylprop-2-ynyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-(3-phenylprop-2-ynyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-(3-phenylprop-2-ynyl)cyclopropane-1-carboxamide is O=C(NCC#Cc1ccccc1)C1(c2cccc(Br)c2)CC1.
What is the InChIKey of 1-(3-bromophenyl)-N-(3-phenylprop-2-ynyl)cyclopropane-1-carboxamide?
The InChIKey is QENCMJCVSQSSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO/c20-17-10-4-9-16(14-17)19(11-12-19)18(22)21-13-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-10,14H,11-13H2,(H,21,22).
What are the key properties of 1-(3-bromophenyl)-N-(3-phenylprop-2-ynyl)cyclopropane-1-carboxamide?
1-(3-bromophenyl)-N-(3-phenylprop-2-ynyl)cyclopropane-1-carboxamide has a molecular weight of 354.25 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-(3-phenylprop-2-ynyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 51113044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).