3,5-dichloro-4-[3-(cyclopropylamino)propanoylamino]benzoic acid

C13H14Cl2N2O3 — CID 82830785

IUPAC3,5-dichloro-4-[3-(cyclopropylamino)propanoylamino]benzoic acid
SMILESO=C(CCNC1CC1)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C13H14Cl2N2O3/c14-9-5-7(13(19)20)6-10(15)12(9)17-11(18)3-4-16-8-1-2-8/h5-6,8,16H,1-4H2,(H,17,18)(H,19,20)
InChIKeyGBYOSINNULZLCG-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.77
Rot. Bonds6

About 3,5-dichloro-4-[3-(cyclopropylamino)propanoylamino]benzoic acid

3,5-dichloro-4-[3-(cyclopropylamino)propanoylamino]benzoic acid (PubChem CID 82830785) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 3,5-dichloro-4-[3-(cyclopropylamino)propanoylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[3-(cyclopropylamino)propanoylamino]benzoic acid
PubChem CID82830785
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name3,5-dichloro-4-[3-(cyclopropylamino)propanoylamino]benzoic acid
SMILESO=C(CCNC1CC1)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C13H14Cl2N2O3/c14-9-5-7(13(19)20)6-10(15)12(9)17-11(18)3-4-16-8-1-2-8/h5-6,8,16H,1-4H2,(H,17,18)(H,19,20)
InChIKeyGBYOSINNULZLCG-UHFFFAOYSA-N
XLogP2.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dichloro-4-[[2-(cyclopropylamino)acetyl]amino]benzoic acid
CID 82830861
5-[3-(cyclopropylamino)propanoylamino]benzene-1,3-dicarboxylic acid
CID 61160112
4-(3-acetamidopropanoylamino)-3,5-dichlorobenzoic acid
CID 82830625
3,5-dichloro-4-(4,4,4-trifluorobutanoylamino)benzoic acid
CID 82830697
N-(2-chloro-4,6-dimethylphenyl)-3-(cyclopentylamino)propanamide
CID 109013703
3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid
CID 60867475
4-[(2-aminoacetyl)amino]-3,5-dichlorobenzoic acid
CID 82830709
3-(cyclopropylamino)-N-(2,4-dichlorophenyl)propanamide
CID 60722944
2-(cyclopropylamino)-N-(2,4,6-trichlorophenyl)acetamide
CID 60647047
4-(7-aminoheptanoylamino)-3,5-dichlorobenzoic acid
CID 82812561
3,5-dichloro-4-[(2-piperidin-4-ylacetyl)amino]benzoic acid
CID 82812101
N-(2-chloro-4-fluorophenyl)-3-(cyclopropylamino)propanamide
CID 54920451

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[3-(cyclopropylamino)propanoylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[3-(cyclopropylamino)propanoylamino]benzoic acid (CID 82830785) is 3,5-dichloro-4-[3-(cyclopropylamino)propanoylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[3-(cyclopropylamino)propanoylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[3-(cyclopropylamino)propanoylamino]benzoic acid is O=C(CCNC1CC1)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-[3-(cyclopropylamino)propanoylamino]benzoic acid?
The InChIKey is GBYOSINNULZLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c14-9-5-7(13(19)20)6-10(15)12(9)17-11(18)3-4-16-8-1-2-8/h5-6,8,16H,1-4H2,(H,17,18)(H,19,20).
What are the key properties of 3,5-dichloro-4-[3-(cyclopropylamino)propanoylamino]benzoic acid?
3,5-dichloro-4-[3-(cyclopropylamino)propanoylamino]benzoic acid has a molecular weight of 317.17 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[3-(cyclopropylamino)propanoylamino]benzoic acid is sourced from PubChem (CID 82830785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).