4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid

C15H19BrN2O3 — CID 107813964

IUPAC4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCCCC1)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C15H19BrN2O3/c16-12-7-6-11(14(19)20)8-13(12)18-15(21)17-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,19,20)(H2,17,18,21)
InChIKeyBLIZNEVLVSDVOP-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.85
Rot. Bonds4

About 4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid

4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid (PubChem CID 107813964) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid
PubChem CID107813964
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCCCC1)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C15H19BrN2O3/c16-12-7-6-11(14(19)20)8-13(12)18-15(21)17-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,19,20)(H2,17,18,21)
InChIKeyBLIZNEVLVSDVOP-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 107813963
4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid
CID 114004016
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174
2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 115296706
3-(benzylcarbamoylamino)-4-bromobenzoic acid
CID 107812654
4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid
CID 63705581
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839
4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 107813922
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid
CID 107814007
4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 107814051

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid (CID 107813964) is 4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid is O=C(NCC1CCCCC1)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid?
The InChIKey is BLIZNEVLVSDVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c16-12-7-6-11(14(19)20)8-13(12)18-15(21)17-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,19,20)(H2,17,18,21).
What are the key properties of 4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid?
4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid has a molecular weight of 355.23 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107813964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).