4-chloro-3-(pentylcarbamoylamino)benzoic acid

C13H17ClN2O3 — CID 61181680

IUPAC4-chloro-3-(pentylcarbamoylamino)benzoic acid
SMILESCCCCCNC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-2-3-4-7-15-13(19)16-11-8-9(12(17)18)5-6-10(11)14/h5-6,8H,2-4,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyPKWPHZHICXFXEF-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.35
Rot. Bonds6

About 4-chloro-3-(pentylcarbamoylamino)benzoic acid

4-chloro-3-(pentylcarbamoylamino)benzoic acid (PubChem CID 61181680) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-chloro-3-(pentylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(pentylcarbamoylamino)benzoic acid
PubChem CID61181680
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name4-chloro-3-(pentylcarbamoylamino)benzoic acid
SMILESCCCCCNC(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-2-3-4-7-15-13(19)16-11-8-9(12(17)18)5-6-10(11)14/h5-6,8H,2-4,7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyPKWPHZHICXFXEF-UHFFFAOYSA-N
XLogP3.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.35
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-chloro-3-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82939864
3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide
CID 47223827
4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 61189022
4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
CID 62635155
5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 58559835
4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 114943463
3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid
CID 61186039
5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid
CID 61182726
4-chloro-3-[(2-pentylsulfinylacetyl)amino]benzoic acid
CID 107753190
3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
CID 28786246
4-chloro-3-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 61475929
3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid
CID 103869558

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(pentylcarbamoylamino)benzoic acid?
The IUPAC name of 4-chloro-3-(pentylcarbamoylamino)benzoic acid (CID 61181680) is 4-chloro-3-(pentylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-chloro-3-(pentylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-chloro-3-(pentylcarbamoylamino)benzoic acid is CCCCCNC(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-(pentylcarbamoylamino)benzoic acid?
The InChIKey is PKWPHZHICXFXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-2-3-4-7-15-13(19)16-11-8-9(12(17)18)5-6-10(11)14/h5-6,8H,2-4,7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-chloro-3-(pentylcarbamoylamino)benzoic acid?
4-chloro-3-(pentylcarbamoylamino)benzoic acid has a molecular weight of 284.74 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(pentylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61181680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).