[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate

C24H23N3O3 — CID 70590647

IUPAC[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate
SMILESCC(C)C(Nc1ccccc1)C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1
InChIInChI=1S/C24H23N3O3/c1-17(2)23(26-18-10-5-3-6-11-18)24(28)30-21(16-25)20-14-9-15-22(27-20)29-19-12-7-4-8-13-19/h3-15,17,21,23,26H,1-2H3
InChIKeyUDFBOOARMJPADW-UHFFFAOYSA-N
MW401.47 g/mol
LogP5.12
Rot. Bonds8

About [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate

[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate (PubChem CID 70590647) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate.

Molecular Properties

Compound Name[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate
PubChem CID70590647
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate
SMILESCC(C)C(Nc1ccccc1)C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1
InChIInChI=1S/C24H23N3O3/c1-17(2)23(26-18-10-5-3-6-11-18)24(28)30-21(16-25)20-14-9-15-22(27-20)29-19-12-7-4-8-13-19/h3-15,17,21,23,26H,1-2H3
InChIKeyUDFBOOARMJPADW-UHFFFAOYSA-N
XLogP5.12
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate;[cyano-(6-phenoxy-2-pyridinyl)methyl] 3-methyl-2-(4-methylsulfanylanilino)butanoate
CID 70590646
[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate
CID 54007201
[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(1-benzothiophen-2-yl)-3-methylbutanoate
CID 70599710
[cyano-[6-(3-fluorophenoxy)-2-pyridinyl]methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CID 54101824
[cyano-(6-phenoxy-2-pyridinyl)methyl] 5,5-dichloro-2-cyclopropyl-3-methylpent-4-enoate
CID 88751979
1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate
CID 88718090
[(R)-cyano-(3-phenoxyphenyl)methyl] (2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butanoate
CID 13388462
1-(6-phenoxy-2-pyridinyl)ethyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate
CID 88718056
[cyano-[6-(2-fluorophenoxy)-2-pyridinyl]methyl] 3-methyl-2-naphthalen-2-ylbutanoate
CID 54418341
1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate
CID 88754147
trans-[cyano-(6-phenoxy-2-pyridinyl)methyl] (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 173404670
trans-[cyano-(6-phenoxy-2-pyridinyl)methyl] (1S,3S)-3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88654560

Frequently Asked Questions

What is the IUPAC name of [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate?
The IUPAC name of [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate (CID 70590647) is [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate.
What is the SMILES notation for [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate?
The canonical SMILES for [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate is CC(C)C(Nc1ccccc1)C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1.
What is the InChIKey of [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate?
The InChIKey is UDFBOOARMJPADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-17(2)23(26-18-10-5-3-6-11-18)24(28)30-21(16-25)20-14-9-15-22(27-20)29-19-12-7-4-8-13-19/h3-15,17,21,23,26H,1-2H3.
What are the key properties of [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate?
[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate has a molecular weight of 401.47 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-anilino-3-methylbutanoate is sourced from PubChem (CID 70590647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).