4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid

C14H19BrN2O3 — CID 107814148

IUPAC4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid
SMILESCC(C)CCCNC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C14H19BrN2O3/c1-9(2)4-3-7-16-14(20)17-12-8-10(13(18)19)5-6-11(12)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyZCNGEGUUCGPIBK-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.70
Rot. Bonds6

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

4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid (PubChem CID 107814148) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid
PubChem CID107814148
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid
SMILESCC(C)CCCNC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C14H19BrN2O3/c1-9(2)4-3-7-16-14(20)17-12-8-10(13(18)19)5-6-11(12)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyZCNGEGUUCGPIBK-UHFFFAOYSA-N
XLogP3.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid
CID 107814007
4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid
CID 107814287
4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 114004020
4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid
CID 107814363
4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901
5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 107628919
4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 107814119
3-fluoro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 63189885
2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid
CID 115326521
4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 107813902
3-(benzylcarbamoylamino)-4-bromobenzoic acid
CID 107812654

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid (CID 107814148) is 4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid is CC(C)CCCNC(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid?
The InChIKey is ZCNGEGUUCGPIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9(2)4-3-7-16-14(20)17-12-8-10(13(18)19)5-6-11(12)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid?
4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107814148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).