(2R)-2-cyano-4-(3-methylphenoxy)-3-oxo-N-pyridin-2-ylbutanamide

C17H15N3O3 — CID 98506852

IUPAC(2R)-2-cyano-4-(3-methylphenoxy)-3-oxo-N-pyridin-2-ylbutanamide
SMILESCc1cccc(OCC(=O)[C@@H](C#N)C(=O)Nc2ccccn2)c1
InChIInChI=1S/C17H15N3O3/c1-12-5-4-6-13(9-12)23-11-15(21)14(10-18)17(22)20-16-7-2-3-8-19-16/h2-9,14H,11H2,1H3,(H,19,20,22)/t14-/m1/s1
InChIKeyDDYSOIWLAPYORE-CQSZACIVSA-N
MW309.33 g/mol
LogP2.12
Rot. Bonds6

About (2R)-2-cyano-4-(3-methylphenoxy)-3-oxo-N-pyridin-2-ylbutanamide

(2R)-2-cyano-4-(3-methylphenoxy)-3-oxo-N-pyridin-2-ylbutanamide (PubChem CID 98506852) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is (2R)-2-cyano-4-(3-methylphenoxy)-3-oxo-N-pyridin-2-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-cyano-4-(3-methylphenoxy)-3-oxo-N-pyridin-2-ylbutanamide
PubChem CID98506852
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name(2R)-2-cyano-4-(3-methylphenoxy)-3-oxo-N-pyridin-2-ylbutanamide
SMILESCc1cccc(OCC(=O)[C@@H](C#N)C(=O)Nc2ccccn2)c1
InChIInChI=1S/C17H15N3O3/c1-12-5-4-6-13(9-12)23-11-15(21)14(10-18)17(22)20-16-7-2-3-8-19-16/h2-9,14H,11H2,1H3,(H,19,20,22)/t14-/m1/s1
InChIKeyDDYSOIWLAPYORE-CQSZACIVSA-N
XLogP2.12
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide
CID 51086424
(2R)-2-cyano-3-(3-ethoxyphenyl)-3-oxo-N-pyridin-2-ylpropanamide
CID 98506749
2-(3-methylphenoxy)-N-pyridin-2-ylpropanamide
CID 78802552
(2S)-2-cyano-3-(3,5-dimethoxy-4-methylphenyl)-3-oxo-N-pyridin-2-ylpropanamide
CID 98506760
(2S)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-3-oxo-N-pyridin-2-ylpropanamide
CID 98462414
methyl N-[3-[(2R)-2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]phenyl]carbamate
CID 98142120
2-(3-acetylphenoxy)-N-pyridin-2-ylacetamide
CID 82312002
(2S)-4-[benzenesulfonyl(methyl)amino]-2-cyano-3-oxo-N-pyridin-2-ylbutanamide
CID 98462417
2-cyano-3-(4-fluorophenyl)-3-oxo-N-pyridin-2-ylpropanamide
CID 48909055
(2S)-2-cyano-4-(2-ethylbenzimidazol-1-yl)-3-oxo-N-pyridin-2-ylbutanamide
CID 98470480
N-[5-[2-cyano-3-oxo-3-(pyridin-2-ylamino)propanoyl]-4-methylthiophen-2-yl]cyclopropanecarboxamide
CID 87023234
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-4-(3-methylphenoxy)-3-oxo-N-pyridin-2-ylbutanamide?
The IUPAC name of (2R)-2-cyano-4-(3-methylphenoxy)-3-oxo-N-pyridin-2-ylbutanamide (CID 98506852) is (2R)-2-cyano-4-(3-methylphenoxy)-3-oxo-N-pyridin-2-ylbutanamide.
What is the SMILES notation for (2R)-2-cyano-4-(3-methylphenoxy)-3-oxo-N-pyridin-2-ylbutanamide?
The canonical SMILES for (2R)-2-cyano-4-(3-methylphenoxy)-3-oxo-N-pyridin-2-ylbutanamide is Cc1cccc(OCC(=O)[C@@H](C#N)C(=O)Nc2ccccn2)c1.
What is the InChIKey of (2R)-2-cyano-4-(3-methylphenoxy)-3-oxo-N-pyridin-2-ylbutanamide?
The InChIKey is DDYSOIWLAPYORE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-12-5-4-6-13(9-12)23-11-15(21)14(10-18)17(22)20-16-7-2-3-8-19-16/h2-9,14H,11H2,1H3,(H,19,20,22)/t14-/m1/s1.
What are the key properties of (2R)-2-cyano-4-(3-methylphenoxy)-3-oxo-N-pyridin-2-ylbutanamide?
(2R)-2-cyano-4-(3-methylphenoxy)-3-oxo-N-pyridin-2-ylbutanamide has a molecular weight of 309.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-4-(3-methylphenoxy)-3-oxo-N-pyridin-2-ylbutanamide is sourced from PubChem (CID 98506852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).