methyl 4-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate

C27H32N2O3 — CID 172681586

IUPACmethyl 4-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate
SMILESCCN(c1ccc(C(C)C)c(OCCCc2ccccc2)c1)c1ccncc1C(=O)OC
InChIInChI=1S/C27H32N2O3/c1-5-29(25-15-16-28-19-24(25)27(30)31-4)22-13-14-23(20(2)3)26(18-22)32-17-9-12-21-10-7-6-8-11-21/h6-8,10-11,13-16,18-20H,5,9,12,17H2,1-4H3
InChIKeyALZXRYHCYNYARD-UHFFFAOYSA-N
MW432.56 g/mol
LogP6.16
Rot. Bonds10

About methyl 4-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate

methyl 4-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate (PubChem CID 172681586) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is methyl 4-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate
PubChem CID172681586
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Namemethyl 4-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate
SMILESCCN(c1ccc(C(C)C)c(OCCCc2ccccc2)c1)c1ccncc1C(=O)OC
InChIInChI=1S/C27H32N2O3/c1-5-29(25-15-16-28-19-24(25)27(30)31-4)22-13-14-23(20(2)3)26(18-22)32-17-9-12-21-10-7-6-8-11-21/h6-8,10-11,13-16,18-20H,5,9,12,17H2,1-4H3
InChIKeyALZXRYHCYNYARD-UHFFFAOYSA-N
XLogP6.16
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate
CID 172830718
4-[3-[2-(dimethylamino)ethoxy]-N-ethyl-4-propan-2-ylanilino]pyridine-3-carboxylic acid
CID 158732352
methyl 4-(3-phenylpropoxy)pyridine-3-carboxylate
CID 132587685
6-[N-ethyl-3-(2-methoxyethoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid
CID 46893393
methyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate
CID 91240763
methyl 4-(2-methylbutoxy)pyridine-3-carboxylate
CID 132587596
methyl 3-(diethylcarbamoyloxy)pyridine-4-carboxylate
CID 58826959
N-[3-(2-imidazol-1-ylethoxy)phenyl]-2-methyl-5-phenylpentanamide
CID 166200337
4-N,4-N-dimethyl-2-(3-phenylpropoxy)benzene-1,4-diamine
CID 79588899
methyl 4-(difluoromethyl)pyridine-3-carboxylate
CID 97181391
methyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate
CID 90850772
6-(3-cyclopropyloxy-N-ethyl-4-propan-2-ylanilino)pyridine-3-carboxylic acid
CID 102485294

Frequently Asked Questions

What is the IUPAC name of methyl 4-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate (CID 172681586) is methyl 4-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate is CCN(c1ccc(C(C)C)c(OCCCc2ccccc2)c1)c1ccncc1C(=O)OC.
What is the InChIKey of methyl 4-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate?
The InChIKey is ALZXRYHCYNYARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-5-29(25-15-16-28-19-24(25)27(30)31-4)22-13-14-23(20(2)3)26(18-22)32-17-9-12-21-10-7-6-8-11-21/h6-8,10-11,13-16,18-20H,5,9,12,17H2,1-4H3.
What are the key properties of methyl 4-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate?
methyl 4-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate has a molecular weight of 432.56 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate is sourced from PubChem (CID 172681586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).