5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid

C14H19ClN2O3 — CID 63548301

IUPAC5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid
SMILESCC(C)CCCNC(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-9(2)4-3-7-16-14(20)17-12-6-5-10(15)8-11(12)13(18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyRVFQYZGBAHCGBW-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.60
Rot. Bonds6

About 5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid

5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid (PubChem CID 63548301) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid
PubChem CID63548301
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid
SMILESCC(C)CCCNC(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-9(2)4-3-7-16-14(20)17-12-6-5-10(15)8-11(12)13(18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyRVFQYZGBAHCGBW-UHFFFAOYSA-N
XLogP3.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.60
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

5-chloro-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 61187936
5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957725
5-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid
CID 61203622
5-chloro-2-(2-ethoxyethylcarbamoylamino)benzoic acid
CID 61202362
5-chloro-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid
CID 82938792
5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61478844
5-chloro-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469348
5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 61197814
2-[(3-amino-2-methylpropanoyl)amino]-5-chlorobenzoic acid
CID 55104752
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea
CID 47325404
5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61470803
4-chloro-2-(5-methylhexylamino)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid?
The IUPAC name of 5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid (CID 63548301) is 5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid is CC(C)CCCNC(=O)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid?
The InChIKey is RVFQYZGBAHCGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-9(2)4-3-7-16-14(20)17-12-6-5-10(15)8-11(12)13(18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid?
5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid has a molecular weight of 298.77 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63548301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).