3,5-dichloro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid

C14H16Cl2N2O3 — CID 114548806

IUPAC3,5-dichloro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
SMILESCC1CCC(NC(=O)Nc2c(Cl)cc(Cl)cc2C(=O)O)C1
InChIInChI=1S/C14H16Cl2N2O3/c1-7-2-3-9(4-7)17-14(21)18-12-10(13(19)20)5-8(15)6-11(12)16/h5-7,9H,2-4H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeySTTQIZDRLHAOKT-UHFFFAOYSA-N
MW331.20 g/mol
LogP4.00
Rot. Bonds3

About 3,5-dichloro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid

3,5-dichloro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid (PubChem CID 114548806) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 3,5-dichloro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
PubChem CID114548806
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name3,5-dichloro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
SMILESCC1CCC(NC(=O)Nc2c(Cl)cc(Cl)cc2C(=O)O)C1
InChIInChI=1S/C14H16Cl2N2O3/c1-7-2-3-9(4-7)17-14(21)18-12-10(13(19)20)5-8(15)6-11(12)16/h5-7,9H,2-4H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeySTTQIZDRLHAOKT-UHFFFAOYSA-N
XLogP4.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
CID 114548831
1-cyclopropyl-3-(2,4,6-trichlorophenyl)urea
CID 116654082
3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182305
3,5-dichloro-2-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 61206711
1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea
CID 67521970
4-fluoro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
CID 114548882
5-bromo-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
CID 114548823
3,5-dichloro-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64687670
3,5-dichloro-2-[(2-methyloxolane-3-carbonyl)amino]benzoic acid
CID 79750383
1-(2,4-dichlorophenyl)-3-(4-methylcyclohexyl)urea
CID 51421854
5-chloro-2-(cyclopropylcarbamoylamino)benzoic acid
CID 61186634
3,5-dichloro-2-[[2-methyl-2-(methylamino)propanoyl]amino]benzoic acid
CID 55122374

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid (CID 114548806) is 3,5-dichloro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid is CC1CCC(NC(=O)Nc2c(Cl)cc(Cl)cc2C(=O)O)C1.
What is the InChIKey of 3,5-dichloro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid?
The InChIKey is STTQIZDRLHAOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-7-2-3-9(4-7)17-14(21)18-12-10(13(19)20)5-8(15)6-11(12)16/h5-7,9H,2-4H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3,5-dichloro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid?
3,5-dichloro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid has a molecular weight of 331.20 g/mol, XLogP of 4.00, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[(3-methylcyclopentyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 114548806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).