4-[2-[(2,4-dichloropyridine-3-carbonyl)amino]cyclohexene-1-carboximidoyl]benzoic acid

C20H17Cl2N3O3 — CID 145137348

IUPAC4-[2-[(2,4-dichloropyridine-3-carbonyl)amino]cyclohexene-1-carboximidoyl]benzoic acid
SMILES[H]/N=C(/C1=C(NC(=O)c2c(Cl)ccnc2Cl)CCCC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H17Cl2N3O3/c21-14-9-10-24-18(22)16(14)19(26)25-15-4-2-1-3-13(15)17(23)11-5-7-12(8-6-11)20(27)28/h5-10,23H,1-4H2,(H,25,26)(H,27,28)/b23-17+
InChIKeyZRZQLYGHMJAUFL-HAVVHWLPSA-N
MW418.28 g/mol
LogP4.71
Rot. Bonds5

About 4-[2-[(2,4-dichloropyridine-3-carbonyl)amino]cyclohexene-1-carboximidoyl]benzoic acid

4-[2-[(2,4-dichloropyridine-3-carbonyl)amino]cyclohexene-1-carboximidoyl]benzoic acid (PubChem CID 145137348) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is 4-[2-[(2,4-dichloropyridine-3-carbonyl)amino]cyclohexene-1-carboximidoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2,4-dichloropyridine-3-carbonyl)amino]cyclohexene-1-carboximidoyl]benzoic acid
PubChem CID145137348
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Name4-[2-[(2,4-dichloropyridine-3-carbonyl)amino]cyclohexene-1-carboximidoyl]benzoic acid
SMILES[H]/N=C(/C1=C(NC(=O)c2c(Cl)ccnc2Cl)CCCC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H17Cl2N3O3/c21-14-9-10-24-18(22)16(14)19(26)25-15-4-2-1-3-13(15)17(23)11-5-7-12(8-6-11)20(27)28/h5-10,23H,1-4H2,(H,25,26)(H,27,28)/b23-17+
InChIKeyZRZQLYGHMJAUFL-HAVVHWLPSA-N
XLogP4.71
TPSA103.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404
3-{[(4-Chlorophenyl)acetyl]amino}pyridine-4-Carboxylic Acid
CID 64393976
Alanine, N-(2-chloronicotinoyl)-3-phenyl-
CID 53560
2-[[2,6-Bis(chloranyl)-4-pyridin-4-yl-phenyl]amino]benzoic acid
CID 147699393
6-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid
CID 24823782
5-(4-Chloro-phenyl)-2-pyridin-4-yl-1H-pyrrole-3-carboxylic acid
CID 44372451
3-[2-(Aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid
CID 67411145
4-[[(3S)-8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]benzoic acid
CID 132213680
4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]benzoic acid
CID 132213890
4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-3-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]benzoic acid
CID 132213966
2-chloro-4-[[(3R)-8-chloro-2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydro-1,4-benzodiazepin-4-yl]methyl]benzoic acid
CID 132214501
Anthranilic acid, N-nicotinoyl-
CID 201533

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,4-dichloropyridine-3-carbonyl)amino]cyclohexene-1-carboximidoyl]benzoic acid?
The IUPAC name of 4-[2-[(2,4-dichloropyridine-3-carbonyl)amino]cyclohexene-1-carboximidoyl]benzoic acid (CID 145137348) is 4-[2-[(2,4-dichloropyridine-3-carbonyl)amino]cyclohexene-1-carboximidoyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2,4-dichloropyridine-3-carbonyl)amino]cyclohexene-1-carboximidoyl]benzoic acid?
The canonical SMILES for 4-[2-[(2,4-dichloropyridine-3-carbonyl)amino]cyclohexene-1-carboximidoyl]benzoic acid is [H]/N=C(/C1=C(NC(=O)c2c(Cl)ccnc2Cl)CCCC1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2,4-dichloropyridine-3-carbonyl)amino]cyclohexene-1-carboximidoyl]benzoic acid?
The InChIKey is ZRZQLYGHMJAUFL-HAVVHWLPSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c21-14-9-10-24-18(22)16(14)19(26)25-15-4-2-1-3-13(15)17(23)11-5-7-12(8-6-11)20(27)28/h5-10,23H,1-4H2,(H,25,26)(H,27,28)/b23-17+.
What are the key properties of 4-[2-[(2,4-dichloropyridine-3-carbonyl)amino]cyclohexene-1-carboximidoyl]benzoic acid?
4-[2-[(2,4-dichloropyridine-3-carbonyl)amino]cyclohexene-1-carboximidoyl]benzoic acid has a molecular weight of 418.28 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,4-dichloropyridine-3-carbonyl)amino]cyclohexene-1-carboximidoyl]benzoic acid is sourced from PubChem (CID 145137348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).