4-[(E)-C-methyl-N-(quinolin-4-ylamino)carbonimidoyl]benzoic acid

C18H15N3O2 — CID 167909211

IUPAC4-[(E)-C-methyl-N-(quinolin-4-ylamino)carbonimidoyl]benzoic acid
SMILESC/C(=N\Nc1ccnc2ccccc12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H15N3O2/c1-12(13-6-8-14(9-7-13)18(22)23)20-21-17-10-11-19-16-5-3-2-4-15(16)17/h2-11H,1H3,(H,19,21)(H,22,23)/b20-12+
InChIKeyXAOQCDITQNGNAF-UDWIEESQSA-N
MW305.34 g/mol
LogP3.77
Rot. Bonds4

About 4-[(E)-C-methyl-N-(quinolin-4-ylamino)carbonimidoyl]benzoic acid

4-[(E)-C-methyl-N-(quinolin-4-ylamino)carbonimidoyl]benzoic acid (PubChem CID 167909211) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 4-[(E)-C-methyl-N-(quinolin-4-ylamino)carbonimidoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-C-methyl-N-(quinolin-4-ylamino)carbonimidoyl]benzoic acid
PubChem CID167909211
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name4-[(E)-C-methyl-N-(quinolin-4-ylamino)carbonimidoyl]benzoic acid
SMILESC/C(=N\Nc1ccnc2ccccc12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H15N3O2/c1-12(13-6-8-14(9-7-13)18(22)23)20-21-17-10-11-19-16-5-3-2-4-15(16)17/h2-11H,1H3,(H,19,21)(H,22,23)/b20-12+
InChIKeyXAOQCDITQNGNAF-UDWIEESQSA-N
XLogP3.77
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid
CID 154860919
7-chloro-N-(1-pyridin-4-ylethylideneamino)quinolin-4-amine
CID 4004947
N-[(Z)-1-phenylethylideneamino]quinazolin-4-amine
CID 7272632
4-(quinolin-5-ylamino)benzoic acid
CID 62230854
(quinolin-4-ylamino) benzoate
CID 23468711
N-[(Z)-1-(3-aminophenyl)ethylideneamino]-7-chloroquinolin-4-amine
CID 9076910
4-[(Z)-C-methyl-N-(quinazolin-4-ylamino)carbonimidoyl]phenol
CID 135877631
2-ethyl-2-(quinolin-4-ylamino)butanoic acid
CID 79807189
2-[3-[(Z)-N-[(7-chloroquinolin-4-yl)amino]-C-methylcarbonimidoyl]phenoxy]acetate
CID 9076810
N-phenyl-4-(quinolin-4-ylamino)benzamide
CID 58472461
4-(quinolin-4-ylmethyldiazenyl)benzoic acid
CID 91212564
4-chloro-3-[(2Z)-2-(1-pyridin-2-ylethylidene)hydrazinyl]benzoic acid
CID 8973589

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-C-methyl-N-(quinolin-4-ylamino)carbonimidoyl]benzoic acid?
The IUPAC name of 4-[(E)-C-methyl-N-(quinolin-4-ylamino)carbonimidoyl]benzoic acid (CID 167909211) is 4-[(E)-C-methyl-N-(quinolin-4-ylamino)carbonimidoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-C-methyl-N-(quinolin-4-ylamino)carbonimidoyl]benzoic acid?
The canonical SMILES for 4-[(E)-C-methyl-N-(quinolin-4-ylamino)carbonimidoyl]benzoic acid is C/C(=N\Nc1ccnc2ccccc12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-C-methyl-N-(quinolin-4-ylamino)carbonimidoyl]benzoic acid?
The InChIKey is XAOQCDITQNGNAF-UDWIEESQSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-12(13-6-8-14(9-7-13)18(22)23)20-21-17-10-11-19-16-5-3-2-4-15(16)17/h2-11H,1H3,(H,19,21)(H,22,23)/b20-12+.
What are the key properties of 4-[(E)-C-methyl-N-(quinolin-4-ylamino)carbonimidoyl]benzoic acid?
4-[(E)-C-methyl-N-(quinolin-4-ylamino)carbonimidoyl]benzoic acid has a molecular weight of 305.34 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-methyl-N-(quinolin-4-ylamino)carbonimidoyl]benzoic acid is sourced from PubChem (CID 167909211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).