3-chloro-4-(piperidin-1-ylcarbamoylamino)benzoic acid

C13H16ClN3O3 — CID 83019821

IUPAC3-chloro-4-(piperidin-1-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1Cl)NN1CCCCC1
InChIInChI=1S/C13H16ClN3O3/c14-10-8-9(12(18)19)4-5-11(10)15-13(20)16-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2,(H,18,19)(H2,15,16,20)
InChIKeyWRBRERWFGPKOME-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.56
Rot. Bonds3

About 3-chloro-4-(piperidin-1-ylcarbamoylamino)benzoic acid

3-chloro-4-(piperidin-1-ylcarbamoylamino)benzoic acid (PubChem CID 83019821) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-chloro-4-(piperidin-1-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(piperidin-1-ylcarbamoylamino)benzoic acid
PubChem CID83019821
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name3-chloro-4-(piperidin-1-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1Cl)NN1CCCCC1
InChIInChI=1S/C13H16ClN3O3/c14-10-8-9(12(18)19)4-5-11(10)15-13(20)16-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2,(H,18,19)(H2,15,16,20)
InChIKeyWRBRERWFGPKOME-UHFFFAOYSA-N
XLogP2.56
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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3-chloro-4-[(2-hydroxyacetyl)amino]benzoic acid
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3-chloro-4-piperidin-1-ylbenzoic acid
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4-(azocan-1-yl)-3-chlorobenzoic acid
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3-(azepane-1-carbonylamino)-4-chlorobenzoic acid
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3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79271626
4-(but-2-enoylamino)-3-chlorobenzoic acid
CID 77034162
3-chloro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
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4-[[(2S)-2-amino-2-phenylacetyl]amino]-3-chlorobenzoic acid
CID 103869601
3-chloro-4-[[2-(2-hydroxyphenyl)acetyl]amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(piperidin-1-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3-chloro-4-(piperidin-1-ylcarbamoylamino)benzoic acid (CID 83019821) is 3-chloro-4-(piperidin-1-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-chloro-4-(piperidin-1-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-chloro-4-(piperidin-1-ylcarbamoylamino)benzoic acid is O=C(Nc1ccc(C(=O)O)cc1Cl)NN1CCCCC1.
What is the InChIKey of 3-chloro-4-(piperidin-1-ylcarbamoylamino)benzoic acid?
The InChIKey is WRBRERWFGPKOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c14-10-8-9(12(18)19)4-5-11(10)15-13(20)16-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2,(H,18,19)(H2,15,16,20).
What are the key properties of 3-chloro-4-(piperidin-1-ylcarbamoylamino)benzoic acid?
3-chloro-4-(piperidin-1-ylcarbamoylamino)benzoic acid has a molecular weight of 297.74 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(piperidin-1-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 83019821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).