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

C23H30N2O3 — CID 172830718

IUPACmethyl 4-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate
SMILESCCN(c1ccc(C(C)C)c(OCC=C(C)C)c1)c1ccncc1C(=O)OC
InChIInChI=1S/C23H30N2O3/c1-7-25(21-10-12-24-15-20(21)23(26)27-6)18-8-9-19(17(4)5)22(14-18)28-13-11-16(2)3/h8-12,14-15,17H,7,13H2,1-6H3
InChIKeyVLZHORJVAMZEGF-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.49
Rot. Bonds8

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

methyl 4-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate (PubChem CID 172830718) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is methyl 4-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate
PubChem CID172830718
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Namemethyl 4-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate
SMILESCCN(c1ccc(C(C)C)c(OCC=C(C)C)c1)c1ccncc1C(=O)OC
InChIInChI=1S/C23H30N2O3/c1-7-25(21-10-12-24-15-20(21)23(26)27-6)18-8-9-19(17(4)5)22(14-18)28-13-11-16(2)3/h8-12,14-15,17H,7,13H2,1-6H3
InChIKeyVLZHORJVAMZEGF-UHFFFAOYSA-N
XLogP5.49
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[N-ethyl-3-(3-phenylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate
CID 172681586
4-[3-[2-(dimethylamino)ethoxy]-N-ethyl-4-propan-2-ylanilino]pyridine-3-carboxylic acid
CID 158732352
6-[N-ethyl-3-(2-methoxyethoxy)-4-propan-2-ylanilino]pyridine-3-carboxylic acid
CID 46893393
methyl 4-(difluoromethyl)pyridine-3-carboxylate
CID 97181391
methyl 4-(2-methylbutoxy)pyridine-3-carboxylate
CID 132587596
methyl 3-(diethylcarbamoyloxy)pyridine-4-carboxylate
CID 58826959
dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate
CID 69421609
methyl 4-propan-2-yloxypyridine-3-carboxylate
CID 132587581
methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate
CID 42624942
6-(3-cyclopropyloxy-N-ethyl-4-propan-2-ylanilino)pyridine-3-carboxylic acid
CID 102485294
methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate
CID 130847866
ethane;methyl 6-[N-ethyl-2-methyl-5-(2-methylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate
CID 145321901

Frequently Asked Questions

What is the IUPAC name of methyl 4-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate (CID 172830718) is methyl 4-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate is CCN(c1ccc(C(C)C)c(OCC=C(C)C)c1)c1ccncc1C(=O)OC.
What is the InChIKey of methyl 4-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate?
The InChIKey is VLZHORJVAMZEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-7-25(21-10-12-24-15-20(21)23(26)27-6)18-8-9-19(17(4)5)22(14-18)28-13-11-16(2)3/h8-12,14-15,17H,7,13H2,1-6H3.
What are the key properties of methyl 4-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate?
methyl 4-[N-ethyl-3-(3-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 5.49, 8 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-methylbut-2-enoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate is sourced from PubChem (CID 172830718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).