1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid

C14H17BrN2O3 — CID 61190823

IUPAC1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(Br)cc1)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H17BrN2O3/c15-10-4-6-11(7-5-10)16-13(20)17-14(12(18)19)8-2-1-3-9-14/h4-7H,1-3,8-9H2,(H,18,19)(H2,16,17,20)
InChIKeyVKDGTMAGVQFFLI-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.36
Rot. Bonds3

About 1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid

1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 61190823) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID61190823
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(Br)cc1)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H17BrN2O3/c15-10-4-6-11(7-5-10)16-13(20)17-14(12(18)19)8-2-1-3-9-14/h4-7H,1-3,8-9H2,(H,18,19)(H2,16,17,20)
InChIKeyVKDGTMAGVQFFLI-UHFFFAOYSA-N
XLogP3.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-fluorophenyl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 43163270
1-[(4-carbamoylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61186362
1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 22503951
1-[(5-bromo-2-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61202086
2-[1-[(4-bromophenyl)carbamoylamino]cyclopentyl]acetic acid
CID 64702006
1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61468561
1-[(4-fluoro-3-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 62813931
1-[(1-methylpyrazol-4-yl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 61197194
1-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 113364175
1-(1H-pyrazol-4-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61209991
1-[(3-carbamoylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 107809508
1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107629068

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 61190823) is 1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(Br)cc1)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is VKDGTMAGVQFFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-10-4-6-11(7-5-10)16-13(20)17-14(12(18)19)8-2-1-3-9-14/h4-7H,1-3,8-9H2,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid?
1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 341.21 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61190823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).