4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid

C25H31N3O5 — CID 145290047

IUPAC4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid
SMILES[H]/N=C(\OC(C)C)c1c(-c2ccc(C(=O)O)cc2)cc(C(=O)OCC)nc1NC1CCCCC1
InChIInChI=1S/C25H31N3O5/c1-4-32-25(31)20-14-19(16-10-12-17(13-11-16)24(29)30)21(22(26)33-15(2)3)23(28-20)27-18-8-6-5-7-9-18/h10-15,18,26H,4-9H2,1-3H3,(H,27,28)(H,29,30)/b26-22-
InChIKeyFZKXVCJUUMHYDD-ROMGYVFFSA-N
MW453.54 g/mol
LogP5.12
Rot. Bonds8

About 4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid

4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid (PubChem CID 145290047) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid
PubChem CID145290047
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid
SMILES[H]/N=C(\OC(C)C)c1c(-c2ccc(C(=O)O)cc2)cc(C(=O)OCC)nc1NC1CCCCC1
InChIInChI=1S/C25H31N3O5/c1-4-32-25(31)20-14-19(16-10-12-17(13-11-16)24(29)30)21(22(26)33-15(2)3)23(28-20)27-18-8-6-5-7-9-18/h10-15,18,26H,4-9H2,1-3H3,(H,27,28)(H,29,30)/b26-22-
InChIKeyFZKXVCJUUMHYDD-ROMGYVFFSA-N
XLogP5.12
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid with MolForge

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Related Compounds

ethyl 6-(cyclohexylamino)-5-(2-methylpropanimidoyl)-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate
CID 129033621
ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129033862
ethyl 4-(4-chlorophenyl)-2-(cyclohexylamino)-6-phenylpyridine-3-carboxylate
CID 53359332
ethyl 6-[[1-(cyanomethyl)pyrrolidin-3-yl]amino]-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
CID 129033597
ethyl 2-(4-chlorophenyl)-4-(cyclohexylamino)-6-ethylpyrimidine-5-carboxylate
CID 70260274
ethyl 6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)pyridine-2-carboxylate
CID 129033384
4-(1-cyclohexyl-6-ethoxycarbonyl-3-propan-2-yloxypyrazolo[5,4-b]pyridin-4-yl)benzoic acid;ethyl 1-cyclohexyl-4-[4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylate
CID 159086929
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate
CID 129023687
ethyl 4-chloro-2-(cyclopentylamino)quinoline-3-carboxylate
CID 141107459
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129033793
ethyl 4-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]-2-hydroxybenzoate
CID 69016838
ethyl 6-anilino-5-(3,3-difluorocyclobutanecarboximidoyl)-4-[6-[4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate
CID 162605284

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid?
The IUPAC name of 4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid (CID 145290047) is 4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid?
The canonical SMILES for 4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid is [H]/N=C(\OC(C)C)c1c(-c2ccc(C(=O)O)cc2)cc(C(=O)OCC)nc1NC1CCCCC1.
What is the InChIKey of 4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid?
The InChIKey is FZKXVCJUUMHYDD-ROMGYVFFSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-4-32-25(31)20-14-19(16-10-12-17(13-11-16)24(29)30)21(22(26)33-15(2)3)23(28-20)27-18-8-6-5-7-9-18/h10-15,18,26H,4-9H2,1-3H3,(H,27,28)(H,29,30)/b26-22-.
What are the key properties of 4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid?
4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid has a molecular weight of 453.54 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexylamino)-6-ethoxycarbonyl-3-(C-propan-2-yloxycarbonimidoyl)-4-pyridinyl]benzoic acid is sourced from PubChem (CID 145290047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).