3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid

C13H14Cl2N2O3 — CID 82830554

IUPAC3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(Cl)c(NC(=O)N2CCCCC2)c(Cl)c1
InChIInChI=1S/C13H14Cl2N2O3/c14-9-6-8(12(18)19)7-10(15)11(9)16-13(20)17-4-2-1-3-5-17/h6-7H,1-5H2,(H,16,20)(H,18,19)
InChIKeyCETBJIOTLQIMLU-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.71
Rot. Bonds2

About 3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid

3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid (PubChem CID 82830554) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid
PubChem CID82830554
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(Cl)c(NC(=O)N2CCCCC2)c(Cl)c1
InChIInChI=1S/C13H14Cl2N2O3/c14-9-6-8(12(18)19)7-10(15)11(9)16-13(20)17-4-2-1-3-5-17/h6-7H,1-5H2,(H,16,20)(H,18,19)
InChIKeyCETBJIOTLQIMLU-UHFFFAOYSA-N
XLogP3.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 82832976
3-(azepane-1-carbonylamino)-4-chlorobenzoic acid
CID 61188522
3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid
CID 114411862
3,5-dichloro-4-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 82812003
N-(2-bromo-6-chloro-4-fluorophenyl)azepane-1-carboxamide
CID 103578333
3,5-dichloro-4-(cyclohexanecarbonylcarbamothioylamino)benzoic acid
CID 91688308
4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858
N-(4-chloro-3-hydroxyphenyl)piperidine-1-carboxamide
CID 79155981
2-chloro-6-(piperidine-1-carbonylamino)benzoic acid
CID 63722614
N-[2-chloro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]azepane-1-carboxamide
CID 107809995
4-[(2-aminoacetyl)amino]-3,5-dichlorobenzoic acid
CID 82830709
2-(azocane-1-carbonylamino)-4-chlorobenzoic acid
CID 61200042

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid (CID 82830554) is 3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid is O=C(O)c1cc(Cl)c(NC(=O)N2CCCCC2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid?
The InChIKey is CETBJIOTLQIMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c14-9-6-8(12(18)19)7-10(15)11(9)16-13(20)17-4-2-1-3-5-17/h6-7H,1-5H2,(H,16,20)(H,18,19).
What are the key properties of 3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid?
3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid has a molecular weight of 317.17 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(piperidine-1-carbonylamino)benzoic acid is sourced from PubChem (CID 82830554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).