ethyl 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-(2-phenylethyl)pyridine-4-carboxylate

C31H31N3O3 — CID 146239225

IUPACethyl 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-(2-phenylethyl)pyridine-4-carboxylate
SMILES[H]/N=C(\C)c1c(C(=O)OCC)cc(CCc2ccccc2)nc1NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H31N3O3/c1-3-36-31(35)28-20-25(17-14-23-10-6-4-7-11-23)34-30(29(28)22(2)32)33-21-24-15-18-27(19-16-24)37-26-12-8-5-9-13-26/h4-13,15-16,18-20,32H,3,14,17,21H2,1-2H3,(H,33,34)/b32-22+
InChIKeyIRTXKGOIXZOSLE-WEMUVCOSSA-N
MW493.61 g/mol
LogP6.84
Rot. Bonds11

About ethyl 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-(2-phenylethyl)pyridine-4-carboxylate

ethyl 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-(2-phenylethyl)pyridine-4-carboxylate (PubChem CID 146239225) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is ethyl 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-(2-phenylethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-(2-phenylethyl)pyridine-4-carboxylate
PubChem CID146239225
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Nameethyl 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-(2-phenylethyl)pyridine-4-carboxylate
SMILES[H]/N=C(\C)c1c(C(=O)OCC)cc(CCc2ccccc2)nc1NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H31N3O3/c1-3-36-31(35)28-20-25(17-14-23-10-6-4-7-11-23)34-30(29(28)22(2)32)33-21-24-15-18-27(19-16-24)37-26-12-8-5-9-13-26/h4-13,15-16,18-20,32H,3,14,17,21H2,1-2H3,(H,33,34)/b32-22+
InChIKeyIRTXKGOIXZOSLE-WEMUVCOSSA-N
XLogP6.84
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-chloro-5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2-methylpyridine-3-carboxylate
CID 143804667
methyl 3-ethanimidoyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylate
CID 144940153
3-ethanimidoyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid
CID 144940290
diethyl 3,6-bis(benzylamino)pyrazine-2,5-dicarboxylate
CID 15404215
ethyl 4-(benzylamino)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 59517703
ethyl 2-(tert-butylamino)-6-cyclopropyl-3-ethanimidoylpyridine-4-carboxylate
CID 126626944
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
ethane;ethyl 5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 143010924
ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate
CID 852511
ethyl 2-(hydroxyamino)-5-phenoxybenzoate
CID 90258346
ethyl 2-(benzylamino)-6-bromo-4-chloroquinoline-3-carboxylate;ethyl 6-bromo-2,4-dichloroquinoline-3-carboxylate
CID 158248552
ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-(2-phenylethyl)pyridine-4-carboxylate?
The IUPAC name of ethyl 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-(2-phenylethyl)pyridine-4-carboxylate (CID 146239225) is ethyl 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-(2-phenylethyl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-(2-phenylethyl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-(2-phenylethyl)pyridine-4-carboxylate is [H]/N=C(\C)c1c(C(=O)OCC)cc(CCc2ccccc2)nc1NCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of ethyl 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-(2-phenylethyl)pyridine-4-carboxylate?
The InChIKey is IRTXKGOIXZOSLE-WEMUVCOSSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-3-36-31(35)28-20-25(17-14-23-10-6-4-7-11-23)34-30(29(28)22(2)32)33-21-24-15-18-27(19-16-24)37-26-12-8-5-9-13-26/h4-13,15-16,18-20,32H,3,14,17,21H2,1-2H3,(H,33,34)/b32-22+.
What are the key properties of ethyl 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-(2-phenylethyl)pyridine-4-carboxylate?
ethyl 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-(2-phenylethyl)pyridine-4-carboxylate has a molecular weight of 493.61 g/mol, XLogP of 6.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-(2-phenylethyl)pyridine-4-carboxylate is sourced from PubChem (CID 146239225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).