3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-[(E)-2-phenylethenyl]pyridine-4-carboxylic acid

C29H25N3O3 — CID 146239185

IUPAC3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-[(E)-2-phenylethenyl]pyridine-4-carboxylic acid
SMILES[H]/N=C(\C)c1c(C(=O)O)cc(/C=C/c2ccccc2)nc1NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H25N3O3/c1-20(30)27-26(29(33)34)18-23(15-12-21-8-4-2-5-9-21)32-28(27)31-19-22-13-16-25(17-14-22)35-24-10-6-3-7-11-24/h2-18,30H,19H2,1H3,(H,31,32)(H,33,34)/b15-12+,30-20+
InChIKeyATWGVTCVPPQTSY-BKTAQPOTSA-N
MW463.54 g/mol
LogP6.74
Rot. Bonds9

About 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-[(E)-2-phenylethenyl]pyridine-4-carboxylic acid

3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-[(E)-2-phenylethenyl]pyridine-4-carboxylic acid (PubChem CID 146239185) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-[(E)-2-phenylethenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-[(E)-2-phenylethenyl]pyridine-4-carboxylic acid
PubChem CID146239185
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC Name3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-[(E)-2-phenylethenyl]pyridine-4-carboxylic acid
SMILES[H]/N=C(\C)c1c(C(=O)O)cc(/C=C/c2ccccc2)nc1NCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H25N3O3/c1-20(30)27-26(29(33)34)18-23(15-12-21-8-4-2-5-9-21)32-28(27)31-19-22-13-16-25(17-14-22)35-24-10-6-3-7-11-24/h2-18,30H,19H2,1H3,(H,31,32)(H,33,34)/b15-12+,30-20+
InChIKeyATWGVTCVPPQTSY-BKTAQPOTSA-N
XLogP6.74
TPSA95.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethylamino]-3-ethanimidoyl-6-(2-phenylethenyl)pyridine-4-carboxylic acid
CID 123790651
ethyl 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-(2-phenylethyl)pyridine-4-carboxylate
CID 146239225
3-ethanimidoyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylic acid
CID 144940290
methyl 3-ethanimidoyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methylamino]pyridine-4-carboxylate
CID 144940153
ethane;2-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2,4-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 143804673
2-anilino-6-bromo-3-ethanimidoylpyridine-4-carboxylic acid
CID 145290176
ethyl 4-chloro-5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-2-methylpyridine-3-carboxylate
CID 143804667
3-[2-(4-phenoxyphenyl)ethenyl]benzamide
CID 59728752
4-[2-[3-(4-methoxyphenoxy)phenyl]ethenyl]benzoic acid
CID 86184285
4-[(E)-2-benzyl-3-(4-phenoxyphenyl)prop-1-enyl]phthalic acid
CID 67767796
hydrazine;4-[(4-phenoxyphenyl)methylamino]benzenecarboximidamide
CID 142938635
hydrazine;3-[(4-phenoxyphenyl)methylamino]benzenecarboximidamide
CID 142938542

Frequently Asked Questions

What is the IUPAC name of 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-[(E)-2-phenylethenyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-[(E)-2-phenylethenyl]pyridine-4-carboxylic acid (CID 146239185) is 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-[(E)-2-phenylethenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-[(E)-2-phenylethenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-[(E)-2-phenylethenyl]pyridine-4-carboxylic acid is [H]/N=C(\C)c1c(C(=O)O)cc(/C=C/c2ccccc2)nc1NCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-[(E)-2-phenylethenyl]pyridine-4-carboxylic acid?
The InChIKey is ATWGVTCVPPQTSY-BKTAQPOTSA-N. The full InChI is InChI=1S/C29H25N3O3/c1-20(30)27-26(29(33)34)18-23(15-12-21-8-4-2-5-9-21)32-28(27)31-19-22-13-16-25(17-14-22)35-24-10-6-3-7-11-24/h2-18,30H,19H2,1H3,(H,31,32)(H,33,34)/b15-12+,30-20+.
What are the key properties of 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-[(E)-2-phenylethenyl]pyridine-4-carboxylic acid?
3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-[(E)-2-phenylethenyl]pyridine-4-carboxylic acid has a molecular weight of 463.54 g/mol, XLogP of 6.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-[(E)-2-phenylethenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 146239185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).