4-[[(2-bromophenyl)methyl-ethylcarbamoyl]amino]cyclohexane-1-carboxylic acid

C17H23BrN2O3 — CID 122024060

IUPAC4-[[(2-bromophenyl)methyl-ethylcarbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCN(Cc1ccccc1Br)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H23BrN2O3/c1-2-20(11-13-5-3-4-6-15(13)18)17(23)19-14-9-7-12(8-10-14)16(21)22/h3-6,12,14H,2,7-11H2,1H3,(H,19,23)(H,21,22)
InChIKeyHDOMHSJETSJSLX-UHFFFAOYSA-N
MW383.29 g/mol
LogP3.62
Rot. Bonds5

About 4-[[(2-bromophenyl)methyl-ethylcarbamoyl]amino]cyclohexane-1-carboxylic acid

4-[[(2-bromophenyl)methyl-ethylcarbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024060) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is 4-[[(2-bromophenyl)methyl-ethylcarbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-bromophenyl)methyl-ethylcarbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024060
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Name4-[[(2-bromophenyl)methyl-ethylcarbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCN(Cc1ccccc1Br)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H23BrN2O3/c1-2-20(11-13-5-3-4-6-15(13)18)17(23)19-14-9-7-12(8-10-14)16(21)22/h3-6,12,14H,2,7-11H2,1H3,(H,19,23)(H,21,22)
InChIKeyHDOMHSJETSJSLX-UHFFFAOYSA-N
XLogP3.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[butyl-[(2-chlorophenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024885
1-ethyl-3-(4-hydroxycyclohexyl)-1-[(2-methylphenyl)methyl]urea
CID 110894693
1-[(2-aminophenyl)methyl]-3-cyclobutyl-1-ethylurea
CID 116653604
4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810049
4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006512
4-[[cyclobutylmethyl(ethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 107400206
4-[[ethyl(2-ethylbutyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61437333
4-[[benzyl(cyclobutylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025029
4-[[benzyl(2,2-difluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024359
4-[[cyclopropyl-[(2-methoxyphenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025051
4-[[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025212
4-[[benzyl(oxan-4-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122023573

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-bromophenyl)methyl-ethylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2-bromophenyl)methyl-ethylcarbamoyl]amino]cyclohexane-1-carboxylic acid (CID 122024060) is 4-[[(2-bromophenyl)methyl-ethylcarbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-bromophenyl)methyl-ethylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2-bromophenyl)methyl-ethylcarbamoyl]amino]cyclohexane-1-carboxylic acid is CCN(Cc1ccccc1Br)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(2-bromophenyl)methyl-ethylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is HDOMHSJETSJSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-2-20(11-13-5-3-4-6-15(13)18)17(23)19-14-9-7-12(8-10-14)16(21)22/h3-6,12,14H,2,7-11H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 4-[[(2-bromophenyl)methyl-ethylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
4-[[(2-bromophenyl)methyl-ethylcarbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 383.29 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-bromophenyl)methyl-ethylcarbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).