2-[(2-bromophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

C15H19BrN2O3 — CID 64817497

IUPAC2-[(2-bromophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1ccccc1Br)NC1CCCCC1C(=O)O
InChIInChI=1S/C15H19BrN2O3/c16-12-7-3-1-5-10(12)9-17-15(21)18-13-8-4-2-6-11(13)14(19)20/h1,3,5,7,11,13H,2,4,6,8-9H2,(H,19,20)(H2,17,18,21)
InChIKeyDPCPEARJGIQOCZ-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.89
Rot. Bonds4

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

2-[(2-bromophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 64817497) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID64817497
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name2-[(2-bromophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1ccccc1Br)NC1CCCCC1C(=O)O
InChIInChI=1S/C15H19BrN2O3/c16-12-7-3-1-5-10(12)9-17-15(21)18-13-8-4-2-6-11(13)14(19)20/h1,3,5,7,11,13H,2,4,6,8-9H2,(H,19,20)(H2,17,18,21)
InChIKeyDPCPEARJGIQOCZ-UHFFFAOYSA-N
XLogP2.89
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64818051
1-[(2-bromophenyl)methyl]-3-cyclobutylurea
CID 115618018
1-[(2-bromophenyl)methyl]-3-(cyclopentylmethyl)urea
CID 108902673
2-[(5-bromothiophen-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64817149
N-[(2-bromophenyl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583720
2-[(4-methylphenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64817088
2-(1,2-oxazol-5-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 106421097
2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106005548
2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 81322034
2-[[2-(2-chlorophenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 64812051
2-(thiophen-3-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 64816561
2-[(2-bromophenyl)methylcarbamoyl-cyclopentylamino]acetic acid
CID 61414112

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2-bromophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 64817497) is 2-[(2-bromophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2-bromophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is O=C(NCc1ccccc1Br)NC1CCCCC1C(=O)O.
What is the InChIKey of 2-[(2-bromophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is DPCPEARJGIQOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c16-12-7-3-1-5-10(12)9-17-15(21)18-13-8-4-2-6-11(13)14(19)20/h1,3,5,7,11,13H,2,4,6,8-9H2,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(2-bromophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
2-[(2-bromophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 355.23 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64817497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).