ethane;methyl 6-[N-ethyl-2-methyl-5-(2-methylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate

C27H44N2O3 — CID 145321901

IUPACethane;methyl 6-[N-ethyl-2-methyl-5-(2-methylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate
SMILESCC.CC.CCN(c1ccc(C(=O)OC)cn1)c1cc(OCC(C)C)c(C(C)C)cc1C
InChIInChI=1S/C23H32N2O3.2C2H6/c1-8-25(22-10-9-18(13-24-22)23(26)27-7)20-12-21(28-14-15(2)3)19(16(4)5)11-17(20)6;2*1-2/h9-13,15-16H,8,14H2,1-7H3;2*1-2H3
InChIKeyYSGXTJIHARWJQY-UHFFFAOYSA-N
MW444.66 g/mol
LogP7.55
Rot. Bonds8

About ethane;methyl 6-[N-ethyl-2-methyl-5-(2-methylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate

ethane;methyl 6-[N-ethyl-2-methyl-5-(2-methylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate (PubChem CID 145321901) has the molecular formula C27H44N2O3 and a molecular weight of 444.66 g/mol. Its IUPAC name is ethane;methyl 6-[N-ethyl-2-methyl-5-(2-methylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-[N-ethyl-2-methyl-5-(2-methylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate
PubChem CID145321901
Molecular FormulaC27H44N2O3
Molecular Weight444.66 g/mol
Exact Mass444.34
IUPAC Nameethane;methyl 6-[N-ethyl-2-methyl-5-(2-methylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate
SMILESCC.CC.CCN(c1ccc(C(=O)OC)cn1)c1cc(OCC(C)C)c(C(C)C)cc1C
InChIInChI=1S/C23H32N2O3.2C2H6/c1-8-25(22-10-9-18(13-24-22)23(26)27-7)20-12-21(28-14-15(2)3)19(16(4)5)11-17(20)6;2*1-2/h9-13,15-16H,8,14H2,1-7H3;2*1-2H3
InChIKeyYSGXTJIHARWJQY-UHFFFAOYSA-N
XLogP7.55
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-[N-ethyl-2-methyl-5-(2-methylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate?
The IUPAC name of ethane;methyl 6-[N-ethyl-2-methyl-5-(2-methylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate (CID 145321901) is ethane;methyl 6-[N-ethyl-2-methyl-5-(2-methylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 6-[N-ethyl-2-methyl-5-(2-methylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 6-[N-ethyl-2-methyl-5-(2-methylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate is CC.CC.CCN(c1ccc(C(=O)OC)cn1)c1cc(OCC(C)C)c(C(C)C)cc1C.
What is the InChIKey of ethane;methyl 6-[N-ethyl-2-methyl-5-(2-methylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate?
The InChIKey is YSGXTJIHARWJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3.2C2H6/c1-8-25(22-10-9-18(13-24-22)23(26)27-7)20-12-21(28-14-15(2)3)19(16(4)5)11-17(20)6;2*1-2/h9-13,15-16H,8,14H2,1-7H3;2*1-2H3.
What are the key properties of ethane;methyl 6-[N-ethyl-2-methyl-5-(2-methylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate?
ethane;methyl 6-[N-ethyl-2-methyl-5-(2-methylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate has a molecular weight of 444.66 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-[N-ethyl-2-methyl-5-(2-methylpropoxy)-4-propan-2-ylanilino]pyridine-3-carboxylate is sourced from PubChem (CID 145321901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).