(Z)-3-amino-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]hept-2-enenitrile

C20H33N3 — CID 146285771

IUPAC(Z)-3-amino-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]hept-2-enenitrile
SMILESCCCC/C(N)=C(/C#N)C1=C(C)CCN(CC2CCCCC2)C1
InChIInChI=1S/C20H33N3/c1-3-4-10-20(22)18(13-21)19-15-23(12-11-16(19)2)14-17-8-6-5-7-9-17/h17H,3-12,14-15,22H2,1-2H3/b20-18+
InChIKeyTZHYXWBMIBIQMJ-CZIZESTLSA-N
MW315.51 g/mol
LogP4.52
Rot. Bonds6

About (Z)-3-amino-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]hept-2-enenitrile

(Z)-3-amino-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]hept-2-enenitrile (PubChem CID 146285771) has the molecular formula C20H33N3 and a molecular weight of 315.51 g/mol. Its IUPAC name is (Z)-3-amino-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]hept-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]hept-2-enenitrile
PubChem CID146285771
Molecular FormulaC20H33N3
Molecular Weight315.51 g/mol
Exact Mass315.27
IUPAC Name(Z)-3-amino-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]hept-2-enenitrile
SMILESCCCC/C(N)=C(/C#N)C1=C(C)CCN(CC2CCCCC2)C1
InChIInChI=1S/C20H33N3/c1-3-4-10-20(22)18(13-21)19-15-23(12-11-16(19)2)14-17-8-6-5-7-9-17/h17H,3-12,14-15,22H2,1-2H3/b20-18+
InChIKeyTZHYXWBMIBIQMJ-CZIZESTLSA-N
XLogP4.52
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]hept-2-enenitrile?
The IUPAC name of (Z)-3-amino-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]hept-2-enenitrile (CID 146285771) is (Z)-3-amino-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]hept-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]hept-2-enenitrile?
The canonical SMILES for (Z)-3-amino-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]hept-2-enenitrile is CCCC/C(N)=C(/C#N)C1=C(C)CCN(CC2CCCCC2)C1.
What is the InChIKey of (Z)-3-amino-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]hept-2-enenitrile?
The InChIKey is TZHYXWBMIBIQMJ-CZIZESTLSA-N. The full InChI is InChI=1S/C20H33N3/c1-3-4-10-20(22)18(13-21)19-15-23(12-11-16(19)2)14-17-8-6-5-7-9-17/h17H,3-12,14-15,22H2,1-2H3/b20-18+.
What are the key properties of (Z)-3-amino-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]hept-2-enenitrile?
(Z)-3-amino-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]hept-2-enenitrile has a molecular weight of 315.51 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]hept-2-enenitrile is sourced from PubChem (CID 146285771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).