2-[(2-aminocyclohexyl)carbamoylamino]-5-bromobenzoic acid

C14H18BrN3O3 — CID 62075053

IUPAC2-[(2-aminocyclohexyl)carbamoylamino]-5-bromobenzoic acid
SMILESNC1CCCCC1NC(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C14H18BrN3O3/c15-8-5-6-11(9(7-8)13(19)20)17-14(21)18-12-4-2-1-3-10(12)16/h5-7,10,12H,1-4,16H2,(H,19,20)(H2,17,18,21)
InChIKeyYOEOOKATHHVSME-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.54
Rot. Bonds3

About 2-[(2-aminocyclohexyl)carbamoylamino]-5-bromobenzoic acid

2-[(2-aminocyclohexyl)carbamoylamino]-5-bromobenzoic acid (PubChem CID 62075053) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is 2-[(2-aminocyclohexyl)carbamoylamino]-5-bromobenzoic acid.

Molecular Properties

Compound Name2-[(2-aminocyclohexyl)carbamoylamino]-5-bromobenzoic acid
PubChem CID62075053
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name2-[(2-aminocyclohexyl)carbamoylamino]-5-bromobenzoic acid
SMILESNC1CCCCC1NC(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C14H18BrN3O3/c15-8-5-6-11(9(7-8)13(19)20)17-14(21)18-12-4-2-1-3-10(12)16/h5-7,10,12H,1-4,16H2,(H,19,20)(H2,17,18,21)
InChIKeyYOEOOKATHHVSME-UHFFFAOYSA-N
XLogP2.54
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
5-bromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405295
5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
CID 114548823
N-(2-aminocycloheptyl)-5-bromo-2-methylbenzamide
CID 65312155
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537
2-[(3-aminocyclohexanecarbonyl)amino]-5-bromobenzoic acid
CID 63046627
1-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-cyclopentylurea
CID 82703350
5-hydroxy-2-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 63279157
5-bromo-2-[(2-cyclopropylacetyl)amino]benzoic acid
CID 62074315
1-(2-aminocyclopentyl)-3-phenylurea
CID 63251660
2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid
CID 113416305
2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid
CID 62075045

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminocyclohexyl)carbamoylamino]-5-bromobenzoic acid?
The IUPAC name of 2-[(2-aminocyclohexyl)carbamoylamino]-5-bromobenzoic acid (CID 62075053) is 2-[(2-aminocyclohexyl)carbamoylamino]-5-bromobenzoic acid.
What is the SMILES notation for 2-[(2-aminocyclohexyl)carbamoylamino]-5-bromobenzoic acid?
The canonical SMILES for 2-[(2-aminocyclohexyl)carbamoylamino]-5-bromobenzoic acid is NC1CCCCC1NC(=O)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 2-[(2-aminocyclohexyl)carbamoylamino]-5-bromobenzoic acid?
The InChIKey is YOEOOKATHHVSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c15-8-5-6-11(9(7-8)13(19)20)17-14(21)18-12-4-2-1-3-10(12)16/h5-7,10,12H,1-4,16H2,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(2-aminocyclohexyl)carbamoylamino]-5-bromobenzoic acid?
2-[(2-aminocyclohexyl)carbamoylamino]-5-bromobenzoic acid has a molecular weight of 356.22 g/mol, XLogP of 2.54, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminocyclohexyl)carbamoylamino]-5-bromobenzoic acid is sourced from PubChem (CID 62075053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).