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

C18H29N3 — CID 153377664

IUPAC(Z)-2-[1-(cyclohexylmethyl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-(methylamino)but-2-enenitrile
SMILESCN/C(C)=C(\C#N)C1=C(C)CN(CC2CCCCC2)CC1
InChIInChI=1S/C18H29N3/c1-14-12-21(13-16-7-5-4-6-8-16)10-9-17(14)18(11-19)15(2)20-3/h16,20H,4-10,12-13H2,1-3H3/b18-15+
InChIKeyDYDUIZJBIVDLRJ-OBGWFSINSA-N
MW287.45 g/mol
LogP3.61
Rot. Bonds4

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

(Z)-2-[1-(cyclohexylmethyl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-(methylamino)but-2-enenitrile (PubChem CID 153377664) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is (Z)-2-[1-(cyclohexylmethyl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-(methylamino)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[1-(cyclohexylmethyl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-(methylamino)but-2-enenitrile
PubChem CID153377664
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name(Z)-2-[1-(cyclohexylmethyl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-(methylamino)but-2-enenitrile
SMILESCN/C(C)=C(\C#N)C1=C(C)CN(CC2CCCCC2)CC1
InChIInChI=1S/C18H29N3/c1-14-12-21(13-16-7-5-4-6-8-16)10-9-17(14)18(11-19)15(2)20-3/h16,20H,4-10,12-13H2,1-3H3/b18-15+
InChIKeyDYDUIZJBIVDLRJ-OBGWFSINSA-N
XLogP3.61
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.61
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)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-(methylamino)but-2-enenitrile?
The IUPAC name of (Z)-2-[1-(cyclohexylmethyl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-(methylamino)but-2-enenitrile (CID 153377664) is (Z)-2-[1-(cyclohexylmethyl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-(methylamino)but-2-enenitrile.
What is the SMILES notation for (Z)-2-[1-(cyclohexylmethyl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-(methylamino)but-2-enenitrile?
The canonical SMILES for (Z)-2-[1-(cyclohexylmethyl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-(methylamino)but-2-enenitrile is CN/C(C)=C(\C#N)C1=C(C)CN(CC2CCCCC2)CC1.
What is the InChIKey of (Z)-2-[1-(cyclohexylmethyl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-(methylamino)but-2-enenitrile?
The InChIKey is DYDUIZJBIVDLRJ-OBGWFSINSA-N. The full InChI is InChI=1S/C18H29N3/c1-14-12-21(13-16-7-5-4-6-8-16)10-9-17(14)18(11-19)15(2)20-3/h16,20H,4-10,12-13H2,1-3H3/b18-15+.
What are the key properties of (Z)-2-[1-(cyclohexylmethyl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-(methylamino)but-2-enenitrile?
(Z)-2-[1-(cyclohexylmethyl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-(methylamino)but-2-enenitrile has a molecular weight of 287.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-(cyclohexylmethyl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-3-(methylamino)but-2-enenitrile is sourced from PubChem (CID 153377664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).