6-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid

C26H30N2O3 — CID 46893394

IUPAC6-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid
SMILESCCN(c1ccc(C(C)C)c(OCCCc2ccccc2)c1)c1ccc(C(=O)O)cn1
InChIInChI=1S/C26H30N2O3/c1-4-28(25-15-12-21(18-27-25)26(29)30)22-13-14-23(19(2)3)24(17-22)31-16-8-11-20-9-6-5-7-10-20/h5-7,9-10,12-15,17-19H,4,8,11,16H2,1-3H3,(H,29,30)
InChIKeyNSJIEKPNKVMLGM-UHFFFAOYSA-N
MW418.54 g/mol
LogP6.07
Rot. Bonds10

About 6-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid

6-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid (PubChem CID 46893394) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 6-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid
PubChem CID46893394
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name6-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid
SMILESCCN(c1ccc(C(C)C)c(OCCCc2ccccc2)c1)c1ccc(C(=O)O)cn1
InChIInChI=1S/C26H30N2O3/c1-4-28(25-15-12-21(18-27-25)26(29)30)22-13-14-23(19(2)3)24(17-22)31-16-8-11-20-9-6-5-7-10-20/h5-7,9-10,12-15,17-19H,4,8,11,16H2,1-3H3,(H,29,30)
InChIKeyNSJIEKPNKVMLGM-UHFFFAOYSA-N
XLogP6.07
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
Zavondemstat
CID 118597685
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
6-[Ethyl-(4-isopropyl-3-pentyloxyphenyl)amino]nicotinic acid
CID 49870965
6-[(3-Benzyloxy-4-isopropylphenyl)-ethylamino]nicotinic acid
CID 49870966
(E)-6-(Ethyl(5-isobutoxy-4-isopropyl-2-styrylphenyl)amino)nicotinic acid
CID 56840445
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-Cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 121294363
3-Cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 121294843

Frequently Asked Questions

What is the IUPAC name of 6-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid (CID 46893394) is 6-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid is CCN(c1ccc(C(C)C)c(OCCCc2ccccc2)c1)c1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
The InChIKey is NSJIEKPNKVMLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-4-28(25-15-12-21(18-27-25)26(29)30)22-13-14-23(19(2)3)24(17-22)31-16-8-11-20-9-6-5-7-10-20/h5-7,9-10,12-15,17-19H,4,8,11,16H2,1-3H3,(H,29,30).
What are the key properties of 6-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid?
6-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid has a molecular weight of 418.54 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 46893394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).