2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

C16H20BrNO3 — CID 60941223

IUPAC2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCCCC1C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C16H20BrNO3/c1-10(11-5-4-6-12(17)9-11)18-15(19)13-7-2-3-8-14(13)16(20)21/h4-6,9-10,13-14H,2-3,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyBCQWXWYGZKIHHC-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.52
Rot. Bonds4

About 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 60941223) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID60941223
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(NC(=O)C1CCCCC1C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C16H20BrNO3/c1-10(11-5-4-6-12(17)9-11)18-15(19)13-7-2-3-8-14(13)16(20)21/h4-6,9-10,13-14H,2-3,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyBCQWXWYGZKIHHC-UHFFFAOYSA-N
XLogP3.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54868050
(1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962593
2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]cyclopentane-1-carboxamide
CID 81376546
trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124716098
cis-(1R,2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124716099
2-[1-(4-bromophenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103977968
2-[1-(3-methoxyphenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978075
2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 126786554
(2R)-N-[(1R)-1-(3-bromophenyl)ethyl]piperidine-2-carboxamide
CID 104914374
N-[(1R)-1-(3-bromophenyl)ethyl]azepane-2-carboxamide
CID 81375889
4-amino-N-[(1S)-1-(3-bromophenyl)ethyl]cyclohexane-1-carboxamide
CID 81376555
2-[1-(3,4-dichlorophenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978108

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 60941223) is 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is CC(NC(=O)C1CCCCC1C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BCQWXWYGZKIHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-10(11-5-4-6-12(17)9-11)18-15(19)13-7-2-3-8-14(13)16(20)21/h4-6,9-10,13-14H,2-3,7-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60941223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).