3-bromo-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]benzamide

C17H21BrN2O2 — CID 46652282

IUPAC3-bromo-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)NCCC1=CCCCC1
InChIInChI=1S/C17H21BrN2O2/c18-15-8-4-7-14(11-15)17(22)20-12-16(21)19-10-9-13-5-2-1-3-6-13/h4-5,7-8,11H,1-3,6,9-10,12H2,(H,19,21)(H,20,22)
InChIKeyMGYVRKGOVNSYAL-UHFFFAOYSA-N
MW365.27 g/mol
LogP3.19
Rot. Bonds6

About 3-bromo-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]benzamide

3-bromo-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]benzamide (PubChem CID 46652282) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is 3-bromo-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]benzamide
PubChem CID46652282
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Name3-bromo-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)NCCC1=CCCCC1
InChIInChI=1S/C17H21BrN2O2/c18-15-8-4-7-14(11-15)17(22)20-12-16(21)19-10-9-13-5-2-1-3-6-13/h4-5,7-8,11H,1-3,6,9-10,12H2,(H,19,21)(H,20,22)
InChIKeyMGYVRKGOVNSYAL-UHFFFAOYSA-N
XLogP3.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]amino]-N,N-dipropylbenzamide
CID 54841270
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(dimethylamino)ethyl]benzene-1,3-dicarboxamide
CID 109052412
N-[3-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]amino]phenyl]benzamide
CID 54839268
2-(2-bromoanilino)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 54816624
N-[2-(3-aminopropylamino)-2-oxoethyl]-3-bromobenzamide
CID 119405892
3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109052414
2-(4-chlorophenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]acetamide
CID 112991074
3-bromo-N-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]benzamide;hydrochloride
CID 119505849
3-bromo-N-[2-(3-methylbutylamino)-2-oxoethyl]benzamide
CID 51162907
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109052462
3-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]benzamide
CID 26775759
N-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)sulfamoyl]benzamide
CID 30500746

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]benzamide (CID 46652282) is 3-bromo-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]benzamide is O=C(CNC(=O)c1cccc(Br)c1)NCCC1=CCCCC1.
What is the InChIKey of 3-bromo-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]benzamide?
The InChIKey is MGYVRKGOVNSYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c18-15-8-4-7-14(11-15)17(22)20-12-16(21)19-10-9-13-5-2-1-3-6-13/h4-5,7-8,11H,1-3,6,9-10,12H2,(H,19,21)(H,20,22).
What are the key properties of 3-bromo-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]benzamide?
3-bromo-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]benzamide has a molecular weight of 365.27 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 46652282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).