6-[N-ethyl-5-(2-methylpropoxy)-2-[(E)-2-phenylethenyl]-4-propan-2-ylanilino]pyridine-3-carboxylic acid

C29H34N2O3 — CID 56840445

IUPAC6-[N-ethyl-5-(2-methylpropoxy)-2-[(E)-2-phenylethenyl]-4-propan-2-ylanilino]pyridine-3-carboxylic acid
SMILESCCN(c1ccc(C(=O)O)cn1)c1cc(OCC(C)C)c(C(C)C)cc1/C=C/c1ccccc1
InChIInChI=1S/C29H34N2O3/c1-6-31(28-15-14-24(18-30-28)29(32)33)26-17-27(34-19-20(2)3)25(21(4)5)16-23(26)13-12-22-10-8-7-9-11-22/h7-18,20-21H,6,19H2,1-5H3,(H,32,33)/b13-12+
InChIKeyLJBCFPFVWAAOMP-OUKQBFOZSA-N
MW458.60 g/mol
LogP7.27
Rot. Bonds10

About 6-[N-ethyl-5-(2-methylpropoxy)-2-[(E)-2-phenylethenyl]-4-propan-2-ylanilino]pyridine-3-carboxylic acid

6-[N-ethyl-5-(2-methylpropoxy)-2-[(E)-2-phenylethenyl]-4-propan-2-ylanilino]pyridine-3-carboxylic acid (PubChem CID 56840445) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 6-[N-ethyl-5-(2-methylpropoxy)-2-[(E)-2-phenylethenyl]-4-propan-2-ylanilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[N-ethyl-5-(2-methylpropoxy)-2-[(E)-2-phenylethenyl]-4-propan-2-ylanilino]pyridine-3-carboxylic acid
PubChem CID56840445
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name6-[N-ethyl-5-(2-methylpropoxy)-2-[(E)-2-phenylethenyl]-4-propan-2-ylanilino]pyridine-3-carboxylic acid
SMILESCCN(c1ccc(C(=O)O)cn1)c1cc(OCC(C)C)c(C(C)C)cc1/C=C/c1ccccc1
InChIInChI=1S/C29H34N2O3/c1-6-31(28-15-14-24(18-30-28)29(32)33)26-17-27(34-19-20(2)3)25(21(4)5)16-23(26)13-12-22-10-8-7-9-11-22/h7-18,20-21H,6,19H2,1-5H3,(H,32,33)/b13-12+
InChIKeyLJBCFPFVWAAOMP-OUKQBFOZSA-N
XLogP7.27
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-((3,5-Difluoro-3'-methoxy-1,1'-biphenyl-4-yl)amino)nicotinic acid
CID 24986824
6-[Ethyl-(3-isobutoxy-4-isopropylphenyl)amino]nicotinic acid
CID 25006094
6-[Ethyl-[4-(2-methylpropoxy)-3-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid
CID 73775427
6-(Ethyl(3-isopropoxy-4-isopropylphenyl)amino)nicotinic acid
CID 24857921
6-[Ethyl-(4-isopropyl-3-propoxyphenyl)amino]nicotinic acid
CID 25006098
(R)-1-(3-(5-ethyl-7-methoxy-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)pyridin-2-yl)piperidine-3-carboxylic acid
CID 25205745
(S)-1-(3-(5-ethyl-7-methoxy-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)pyridin-2-yl)piperidine-3-carboxylic acid
CID 45269268
6-[Ethyl-(4-isopropyl-3-pentyloxyphenyl)amino]nicotinic acid
CID 49870965
6-[(3-Benzyloxy-4-isopropylphenyl)-ethylamino]nicotinic acid
CID 49870966
3-Cyclopropyl-3-[3-[[1-[5-methoxy-2-[2-methylpropyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 121294254
3-[3-[[1-[2-[(2-Cyano-2-methylpropyl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 121294307
3-Cyclopropyl-3-[3-[[1-[5-methoxy-2-[(2-methoxy-2-methylpropyl)-pyridin-2-ylcarbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 121294359

Frequently Asked Questions

What is the IUPAC name of 6-[N-ethyl-5-(2-methylpropoxy)-2-[(E)-2-phenylethenyl]-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[N-ethyl-5-(2-methylpropoxy)-2-[(E)-2-phenylethenyl]-4-propan-2-ylanilino]pyridine-3-carboxylic acid (CID 56840445) is 6-[N-ethyl-5-(2-methylpropoxy)-2-[(E)-2-phenylethenyl]-4-propan-2-ylanilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[N-ethyl-5-(2-methylpropoxy)-2-[(E)-2-phenylethenyl]-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[N-ethyl-5-(2-methylpropoxy)-2-[(E)-2-phenylethenyl]-4-propan-2-ylanilino]pyridine-3-carboxylic acid is CCN(c1ccc(C(=O)O)cn1)c1cc(OCC(C)C)c(C(C)C)cc1/C=C/c1ccccc1.
What is the InChIKey of 6-[N-ethyl-5-(2-methylpropoxy)-2-[(E)-2-phenylethenyl]-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
The InChIKey is LJBCFPFVWAAOMP-OUKQBFOZSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-6-31(28-15-14-24(18-30-28)29(32)33)26-17-27(34-19-20(2)3)25(21(4)5)16-23(26)13-12-22-10-8-7-9-11-22/h7-18,20-21H,6,19H2,1-5H3,(H,32,33)/b13-12+.
What are the key properties of 6-[N-ethyl-5-(2-methylpropoxy)-2-[(E)-2-phenylethenyl]-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
6-[N-ethyl-5-(2-methylpropoxy)-2-[(E)-2-phenylethenyl]-4-propan-2-ylanilino]pyridine-3-carboxylic acid has a molecular weight of 458.60 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-ethyl-5-(2-methylpropoxy)-2-[(E)-2-phenylethenyl]-4-propan-2-ylanilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 56840445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).