2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid

C14H12ClN3O3 — CID 61398635

IUPAC2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ccncc1)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H12ClN3O3/c15-12-7-10(1-2-11(12)13(19)20)18-14(21)17-8-9-3-5-16-6-4-9/h1-7H,8H2,(H,19,20)(H2,17,18,21)
InChIKeyPAUWCQKHZHODTL-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.75
Rot. Bonds4

About 2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid

2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid (PubChem CID 61398635) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
PubChem CID61398635
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ccncc1)Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H12ClN3O3/c15-12-7-10(1-2-11(12)13(19)20)18-14(21)17-8-9-3-5-16-6-4-9/h1-7H,8H2,(H,19,20)(H2,17,18,21)
InChIKeyPAUWCQKHZHODTL-UHFFFAOYSA-N
XLogP2.75
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(pyridin-4-ylmethylamino)benzoic acid
CID 17058958
2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61200541
2-fluoro-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61196451
1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea
CID 135231096
2-chloro-4-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 61399201
1-[6-(methylamino)naphthalen-2-yl]-3-(pyridin-4-ylmethyl)urea
CID 21454522
CID 142402002
CID 142402002
N-[(2,6-dichlorophenyl)methyl]-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 171778259
1-(4-acetylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 971154
N-phenyl-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135223119
2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61399177
1-(3-chloro-4-methoxyphenyl)-3-[(4-pyridin-4-yloxyphenyl)methyl]urea
CID 73388284

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid (CID 61398635) is 2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1ccncc1)Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is PAUWCQKHZHODTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c15-12-7-10(1-2-11(12)13(19)20)18-14(21)17-8-9-3-5-16-6-4-9/h1-7H,8H2,(H,19,20)(H2,17,18,21).
What are the key properties of 2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid?
2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 305.72 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61398635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).