3-[6-(ethylcarbamoylamino)-3-pyridinyl]benzoic acid

C15H15N3O3 — CID 59208413

IUPAC3-[6-(ethylcarbamoylamino)-3-pyridinyl]benzoic acid
SMILESCCNC(=O)Nc1ccc(-c2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C15H15N3O3/c1-2-16-15(21)18-13-7-6-12(9-17-13)10-4-3-5-11(8-10)14(19)20/h3-9H,2H2,1H3,(H,19,20)(H2,16,17,18,21)
InChIKeyKKBKOTSSUJZSAO-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.59
Rot. Bonds4

About 3-[6-(ethylcarbamoylamino)-3-pyridinyl]benzoic acid

3-[6-(ethylcarbamoylamino)-3-pyridinyl]benzoic acid (PubChem CID 59208413) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[6-(ethylcarbamoylamino)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[6-(ethylcarbamoylamino)-3-pyridinyl]benzoic acid
PubChem CID59208413
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name3-[6-(ethylcarbamoylamino)-3-pyridinyl]benzoic acid
SMILESCCNC(=O)Nc1ccc(-c2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C15H15N3O3/c1-2-16-15(21)18-13-7-6-12(9-17-13)10-4-3-5-11(8-10)14(19)20/h3-9H,2H2,1H3,(H,19,20)(H2,16,17,18,21)
InChIKeyKKBKOTSSUJZSAO-UHFFFAOYSA-N
XLogP2.59
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Metanixin
CID 10466908
3-(Pyridin-3-yl)benzoic acid
CID 2795575
2-[(Pyridin-2-yl)carbamoyl]benzoic acid
CID 671082
(7-{[4-(Pyridin-2-ylamino)-butyrylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid
CID 9930471
(7-{[5-(Pyridin-2-ylamino)-pentanoylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid
CID 10069974
2-(Benzylamino)nicotinic acid
CID 214596
3-(Pyridin-4-yl)benzoic acid
CID 2795562
2-{[2-(Butylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647246
2-(2-Mercaptomethyl-3-phenyl-propionamido)-isonicotinic acid
CID 10448460
4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
CID 16222940
2-(3-Methylpyridin-2-yl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 776395
3-[(E)-2-(5-Chloro-2-guanidino-pyridin-3-yl)-vinyl]-benzoic acid
CID 9948854

Frequently Asked Questions

What is the IUPAC name of 3-[6-(ethylcarbamoylamino)-3-pyridinyl]benzoic acid?
The IUPAC name of 3-[6-(ethylcarbamoylamino)-3-pyridinyl]benzoic acid (CID 59208413) is 3-[6-(ethylcarbamoylamino)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[6-(ethylcarbamoylamino)-3-pyridinyl]benzoic acid?
The canonical SMILES for 3-[6-(ethylcarbamoylamino)-3-pyridinyl]benzoic acid is CCNC(=O)Nc1ccc(-c2cccc(C(=O)O)c2)cn1.
What is the InChIKey of 3-[6-(ethylcarbamoylamino)-3-pyridinyl]benzoic acid?
The InChIKey is KKBKOTSSUJZSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-2-16-15(21)18-13-7-6-12(9-17-13)10-4-3-5-11(8-10)14(19)20/h3-9H,2H2,1H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 3-[6-(ethylcarbamoylamino)-3-pyridinyl]benzoic acid?
3-[6-(ethylcarbamoylamino)-3-pyridinyl]benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(ethylcarbamoylamino)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 59208413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).