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

C21H35N3 — CID 146285660

IUPAC(Z)-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile
SMILESCCCC/C(NC)=C(/C#N)C1=C(C)CCN(CC2CCCCC2)C1
InChIInChI=1S/C21H35N3/c1-4-5-11-21(23-3)19(14-22)20-16-24(13-12-17(20)2)15-18-9-7-6-8-10-18/h18,23H,4-13,15-16H2,1-3H3/b21-19+
InChIKeyBMENPMYMJIRZMM-XUTLUUPISA-N
MW329.53 g/mol
LogP4.78
Rot. Bonds7

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

(Z)-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile (PubChem CID 146285660) has the molecular formula C21H35N3 and a molecular weight of 329.53 g/mol. Its IUPAC name is (Z)-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile
PubChem CID146285660
Molecular FormulaC21H35N3
Molecular Weight329.53 g/mol
Exact Mass329.28
IUPAC Name(Z)-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile
SMILESCCCC/C(NC)=C(/C#N)C1=C(C)CCN(CC2CCCCC2)C1
InChIInChI=1S/C21H35N3/c1-4-5-11-21(23-3)19(14-22)20-16-24(13-12-17(20)2)15-18-9-7-6-8-10-18/h18,23H,4-13,15-16H2,1-3H3/b21-19+
InChIKeyBMENPMYMJIRZMM-XUTLUUPISA-N
XLogP4.78
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 54.78
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)-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile?
The IUPAC name of (Z)-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile (CID 146285660) is (Z)-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile.
What is the SMILES notation for (Z)-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile?
The canonical SMILES for (Z)-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile is CCCC/C(NC)=C(/C#N)C1=C(C)CCN(CC2CCCCC2)C1.
What is the InChIKey of (Z)-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile?
The InChIKey is BMENPMYMJIRZMM-XUTLUUPISA-N. The full InChI is InChI=1S/C21H35N3/c1-4-5-11-21(23-3)19(14-22)20-16-24(13-12-17(20)2)15-18-9-7-6-8-10-18/h18,23H,4-13,15-16H2,1-3H3/b21-19+.
What are the key properties of (Z)-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile?
(Z)-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile has a molecular weight of 329.53 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)hept-2-enenitrile is sourced from PubChem (CID 146285660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).