methyl N-[(Z)-1-cyano-1-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pent-1-en-2-yl]methanimidate

C21H33N3O — CID 153377648

IUPACmethyl N-[(Z)-1-cyano-1-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pent-1-en-2-yl]methanimidate
SMILESCCCC(/N=C/OC)=C(/C#N)C1=C(C)CCN(CC2CCCCC2)C1
InChIInChI=1S/C21H33N3O/c1-4-8-21(23-16-25-3)19(13-22)20-15-24(12-11-17(20)2)14-18-9-6-5-7-10-18/h16,18H,4-12,14-15H2,1-3H3/b21-19+,23-16+
InChIKeyIBERSVGLGNAEPT-SVSODDHBSA-N
MW343.52 g/mol
LogP4.84
Rot. Bonds7

About methyl N-[(Z)-1-cyano-1-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pent-1-en-2-yl]methanimidate

methyl N-[(Z)-1-cyano-1-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pent-1-en-2-yl]methanimidate (PubChem CID 153377648) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is methyl N-[(Z)-1-cyano-1-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pent-1-en-2-yl]methanimidate.

Molecular Properties

Compound Namemethyl N-[(Z)-1-cyano-1-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pent-1-en-2-yl]methanimidate
PubChem CID153377648
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC Namemethyl N-[(Z)-1-cyano-1-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pent-1-en-2-yl]methanimidate
SMILESCCCC(/N=C/OC)=C(/C#N)C1=C(C)CCN(CC2CCCCC2)C1
InChIInChI=1S/C21H33N3O/c1-4-8-21(23-16-25-3)19(13-22)20-15-24(12-11-17(20)2)14-18-9-6-5-7-10-18/h16,18H,4-12,14-15H2,1-3H3/b21-19+,23-16+
InChIKeyIBERSVGLGNAEPT-SVSODDHBSA-N
XLogP4.84
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-[(Z)-1-cyano-1-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pent-1-en-2-yl]methanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate
CID 163530608
5-(cyclohexylmethyl)-2-(methylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate
CID 163816486
2-amino-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carbonitrile;methyl N-[3-cyano-5-(cyclohexylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methanimidate
CID 163531124
5-bromo-1-(cyclobutylmethyl)-4-methyl-3,6-dihydro-2H-pyridine
CID 131176912
(Z)-2-[1-(cyclohexylmethyl)-3,6-dihydro-2H-pyridin-5-yl]-3-(methylamino)prop-2-enenitrile
CID 167297736
1-(cyclopentylmethyl)pyrrolidin-3-one
CID 43371123
2-(cyclohexylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 67454861
1-(cyclobutylmethyl)-4-methyl-5-methylidene-3-pent-1-en-2-yl-2H-pyrrole
CID 167023466
2-(cyclopentylmethyl)-7-prop-1-en-2-yl-3,4-dihydro-1H-isoquinoline
CID 171523168
1-(cyclohexylmethyl)piperidine;ethane;ethanol
CID 143571293
1-(cyclohexylmethyl)piperidine;ethanol;prop-1-yne
CID 143571161
5-(cyclohexylmethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
CID 91033036

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-1-cyano-1-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pent-1-en-2-yl]methanimidate?
The IUPAC name of methyl N-[(Z)-1-cyano-1-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pent-1-en-2-yl]methanimidate (CID 153377648) is methyl N-[(Z)-1-cyano-1-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pent-1-en-2-yl]methanimidate.
What is the SMILES notation for methyl N-[(Z)-1-cyano-1-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pent-1-en-2-yl]methanimidate?
The canonical SMILES for methyl N-[(Z)-1-cyano-1-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pent-1-en-2-yl]methanimidate is CCCC(/N=C/OC)=C(/C#N)C1=C(C)CCN(CC2CCCCC2)C1.
What is the InChIKey of methyl N-[(Z)-1-cyano-1-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pent-1-en-2-yl]methanimidate?
The InChIKey is IBERSVGLGNAEPT-SVSODDHBSA-N. The full InChI is InChI=1S/C21H33N3O/c1-4-8-21(23-16-25-3)19(13-22)20-15-24(12-11-17(20)2)14-18-9-6-5-7-10-18/h16,18H,4-12,14-15H2,1-3H3/b21-19+,23-16+.
What are the key properties of methyl N-[(Z)-1-cyano-1-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pent-1-en-2-yl]methanimidate?
methyl N-[(Z)-1-cyano-1-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pent-1-en-2-yl]methanimidate has a molecular weight of 343.52 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-1-cyano-1-[1-(cyclohexylmethyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pent-1-en-2-yl]methanimidate is sourced from PubChem (CID 153377648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).