2-chloro-6-[3-(cyclopropylamino)propylcarbamoylamino]benzoic acid

C14H18ClN3O3 — CID 63722452

IUPAC2-chloro-6-[3-(cyclopropylamino)propylcarbamoylamino]benzoic acid
SMILESO=C(NCCCNC1CC1)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C14H18ClN3O3/c15-10-3-1-4-11(12(10)13(19)20)18-14(21)17-8-2-7-16-9-5-6-9/h1,3-4,9,16H,2,5-8H2,(H,19,20)(H2,17,18,21)
InChIKeyVOAVGYOBGWUKTJ-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.30
Rot. Bonds7

About 2-chloro-6-[3-(cyclopropylamino)propylcarbamoylamino]benzoic acid

2-chloro-6-[3-(cyclopropylamino)propylcarbamoylamino]benzoic acid (PubChem CID 63722452) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-chloro-6-[3-(cyclopropylamino)propylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[3-(cyclopropylamino)propylcarbamoylamino]benzoic acid
PubChem CID63722452
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name2-chloro-6-[3-(cyclopropylamino)propylcarbamoylamino]benzoic acid
SMILESO=C(NCCCNC1CC1)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C14H18ClN3O3/c15-10-3-1-4-11(12(10)13(19)20)18-14(21)17-8-2-7-16-9-5-6-9/h1,3-4,9,16H,2,5-8H2,(H,19,20)(H2,17,18,21)
InChIKeyVOAVGYOBGWUKTJ-UHFFFAOYSA-N
XLogP2.30
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[2-[cyclopropyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 63723980
1-[3-(cyclopropylamino)propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 61315173
2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid
CID 63723802
2-chloro-6-[[2-(methylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 63723631
1-[2-(cyclopropylamino)ethyl]-3-(2-fluorophenyl)urea
CID 62663672
2-chloro-6-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
CID 113467374
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
2-chloro-N-[2-(cyclopropylamino)ethyl]-6-fluorobenzamide
CID 62664556
2-[[2-(azetidin-3-yl)acetyl]amino]-6-chlorobenzoic acid
CID 64612265
1-[2-(cyclopropylamino)ethyl]-3-(2-methoxyphenyl)urea
CID 55100972
N-[3-[(2-bromo-3-chlorophenyl)carbamoylamino]propyl]acetamide
CID 99834298
2-chloro-6-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid
CID 64525317

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(cyclopropylamino)propylcarbamoylamino]benzoic acid?
The IUPAC name of 2-chloro-6-[3-(cyclopropylamino)propylcarbamoylamino]benzoic acid (CID 63722452) is 2-chloro-6-[3-(cyclopropylamino)propylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-6-[3-(cyclopropylamino)propylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-chloro-6-[3-(cyclopropylamino)propylcarbamoylamino]benzoic acid is O=C(NCCCNC1CC1)Nc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-[3-(cyclopropylamino)propylcarbamoylamino]benzoic acid?
The InChIKey is VOAVGYOBGWUKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c15-10-3-1-4-11(12(10)13(19)20)18-14(21)17-8-2-7-16-9-5-6-9/h1,3-4,9,16H,2,5-8H2,(H,19,20)(H2,17,18,21).
What are the key properties of 2-chloro-6-[3-(cyclopropylamino)propylcarbamoylamino]benzoic acid?
2-chloro-6-[3-(cyclopropylamino)propylcarbamoylamino]benzoic acid has a molecular weight of 311.77 g/mol, XLogP of 2.30, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(cyclopropylamino)propylcarbamoylamino]benzoic acid is sourced from PubChem (CID 63722452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).