(E)-3-amino-2-(5-isocyano-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridin-2-yl)-4-methylpent-2-enenitrile

C16H24N4 — CID 176779972

IUPAC(E)-3-amino-2-(5-isocyano-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridin-2-yl)-4-methylpent-2-enenitrile
SMILES[C-]#[N+]C1=C(C(C)C)NC(/C(C#N)=C(\N)C(C)C)CC1C
InChIInChI=1S/C16H24N4/c1-9(2)14(18)12(8-17)13-7-11(5)16(19-6)15(20-13)10(3)4/h9-11,13,20H,7,18H2,1-5H3/b14-12-
InChIKeyNKSWSEZFJDASET-OWBHPGMISA-N
MW272.40 g/mol
LogP3.16
Rot. Bonds3

About (E)-3-amino-2-(5-isocyano-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridin-2-yl)-4-methylpent-2-enenitrile

(E)-3-amino-2-(5-isocyano-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridin-2-yl)-4-methylpent-2-enenitrile (PubChem CID 176779972) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is (E)-3-amino-2-(5-isocyano-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridin-2-yl)-4-methylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-(5-isocyano-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridin-2-yl)-4-methylpent-2-enenitrile
PubChem CID176779972
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name(E)-3-amino-2-(5-isocyano-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridin-2-yl)-4-methylpent-2-enenitrile
SMILES[C-]#[N+]C1=C(C(C)C)NC(/C(C#N)=C(\N)C(C)C)CC1C
InChIInChI=1S/C16H24N4/c1-9(2)14(18)12(8-17)13-7-11(5)16(19-6)15(20-13)10(3)4/h9-11,13,20H,7,18H2,1-5H3/b14-12-
InChIKeyNKSWSEZFJDASET-OWBHPGMISA-N
XLogP3.16
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-methyl-2-pentyl-1,2,3,4-tetrahydropyridine-5-carbonitrile
CID 16737421
(3-Cyanopiperidin-2-ylidene)malononitrile
CID 129875946
(2R)-2-butyl-6-methyl-1,2,3,4-tetrahydropyridine-5-carbonitrile
CID 131144047
(2R)-2-decyl-6-methyl-1,2,3,4-tetrahydropyridine-5-carbonitrile
CID 135015412
(4R)-5-isocyano-2,4-dimethyl-6-piperidin-3-yl-1,4-dihydropyridine-3-carbonitrile
CID 59763287
(4R)-2,4-dimethyl-6-piperidin-3-yl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 67961864
2,5-Dimethyl-6-piperidin-3-yl-1,4-dihydropyridine-3-carbonitrile
CID 71003070
2,4-Dimethyl-6-piperidin-3-yl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 77439162
N-methyl-5,6-di(propan-2-yl)-1,2,3,4-tetrahydropyridin-4-amine
CID 90075875
(Z)-2-[1-(cyclobutylmethyl)-2,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)but-2-enenitrile
CID 146285755
2-[3-(Butylamino)-2-cyano-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 163716562
2-[2-Cyano-3-(2-ethylhexylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
CID 164763179

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-(5-isocyano-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridin-2-yl)-4-methylpent-2-enenitrile?
The IUPAC name of (E)-3-amino-2-(5-isocyano-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridin-2-yl)-4-methylpent-2-enenitrile (CID 176779972) is (E)-3-amino-2-(5-isocyano-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridin-2-yl)-4-methylpent-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-(5-isocyano-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridin-2-yl)-4-methylpent-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-(5-isocyano-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridin-2-yl)-4-methylpent-2-enenitrile is [C-]#[N+]C1=C(C(C)C)NC(/C(C#N)=C(\N)C(C)C)CC1C.
What is the InChIKey of (E)-3-amino-2-(5-isocyano-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridin-2-yl)-4-methylpent-2-enenitrile?
The InChIKey is NKSWSEZFJDASET-OWBHPGMISA-N. The full InChI is InChI=1S/C16H24N4/c1-9(2)14(18)12(8-17)13-7-11(5)16(19-6)15(20-13)10(3)4/h9-11,13,20H,7,18H2,1-5H3/b14-12-.
What are the key properties of (E)-3-amino-2-(5-isocyano-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridin-2-yl)-4-methylpent-2-enenitrile?
(E)-3-amino-2-(5-isocyano-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridin-2-yl)-4-methylpent-2-enenitrile has a molecular weight of 272.40 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-(5-isocyano-4-methyl-6-propan-2-yl-1,2,3,4-tetrahydropyridin-2-yl)-4-methylpent-2-enenitrile is sourced from PubChem (CID 176779972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).