1-[(2S)-2-ethylpentanimidoyl]-2-iminopyridine-4-carbonitrile

C13H18N4 — CID 168894298

IUPAC1-[(2S)-2-ethylpentanimidoyl]-2-iminopyridine-4-carbonitrile
SMILES[H]/N=C(\C(CC)CCC)n1ccc(C#N)c/c1=N\[H]
InChIInChI=1S/C13H18N4/c1-3-5-11(4-2)13(16)17-7-6-10(9-14)8-12(17)15/h6-8,11,15-16H,3-5H2,1-2H3/b15-12+,16-13+
InChIKeyOHTDSUOJIOSGRW-WSGPNKEYSA-N
MW230.32 g/mol
LogP2.49
Rot. Bonds4

About 1-[(2S)-2-ethylpentanimidoyl]-2-iminopyridine-4-carbonitrile

1-[(2S)-2-ethylpentanimidoyl]-2-iminopyridine-4-carbonitrile (PubChem CID 168894298) has the molecular formula C13H18N4 and a molecular weight of 230.32 g/mol. Its IUPAC name is 1-[(2S)-2-ethylpentanimidoyl]-2-iminopyridine-4-carbonitrile.

Molecular Properties

Compound Name1-[(2S)-2-ethylpentanimidoyl]-2-iminopyridine-4-carbonitrile
PubChem CID168894298
Molecular FormulaC13H18N4
Molecular Weight230.32 g/mol
Exact Mass230.15
IUPAC Name1-[(2S)-2-ethylpentanimidoyl]-2-iminopyridine-4-carbonitrile
SMILES[H]/N=C(\C(CC)CCC)n1ccc(C#N)c/c1=N\[H]
InChIInChI=1S/C13H18N4/c1-3-5-11(4-2)13(16)17-7-6-10(9-14)8-12(17)15/h6-8,11,15-16H,3-5H2,1-2H3/b15-12+,16-13+
InChIKeyOHTDSUOJIOSGRW-WSGPNKEYSA-N
XLogP2.49
TPSA76.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-Propylpentanimidoyl)-4-(trifluoromethyl)pyridin-2-imine
CID 168894032
1-(2-Propylpentanimidoyl)pyridin-2-imine
CID 168893821
1-(Cyclohexanecarboximidoyl)-2-iminopyridine-4-carbonitrile
CID 168893995
5-Methyl-1-(2-propylpentanimidoyl)pyridin-2-imine
CID 168894107
1-[(1S,3R)-3-aminocyclohexanecarboximidoyl]-2-iminopyridine-4-carbonitrile
CID 169844447

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-ethylpentanimidoyl]-2-iminopyridine-4-carbonitrile?
The IUPAC name of 1-[(2S)-2-ethylpentanimidoyl]-2-iminopyridine-4-carbonitrile (CID 168894298) is 1-[(2S)-2-ethylpentanimidoyl]-2-iminopyridine-4-carbonitrile.
What is the SMILES notation for 1-[(2S)-2-ethylpentanimidoyl]-2-iminopyridine-4-carbonitrile?
The canonical SMILES for 1-[(2S)-2-ethylpentanimidoyl]-2-iminopyridine-4-carbonitrile is [H]/N=C(\C(CC)CCC)n1ccc(C#N)c/c1=N\[H].
What is the InChIKey of 1-[(2S)-2-ethylpentanimidoyl]-2-iminopyridine-4-carbonitrile?
The InChIKey is OHTDSUOJIOSGRW-WSGPNKEYSA-N. The full InChI is InChI=1S/C13H18N4/c1-3-5-11(4-2)13(16)17-7-6-10(9-14)8-12(17)15/h6-8,11,15-16H,3-5H2,1-2H3/b15-12+,16-13+.
What are the key properties of 1-[(2S)-2-ethylpentanimidoyl]-2-iminopyridine-4-carbonitrile?
1-[(2S)-2-ethylpentanimidoyl]-2-iminopyridine-4-carbonitrile has a molecular weight of 230.32 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-ethylpentanimidoyl]-2-iminopyridine-4-carbonitrile is sourced from PubChem (CID 168894298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).