2-[3-[2-ethylbutyl(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile

C23H37N3 — CID 123592140

IUPAC2-[3-[2-ethylbutyl(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCCCC(CC)CN(CC(CC)CC)C1=CC(=C(C#N)C#N)CCC1
InChIInChI=1S/C23H37N3/c1-5-9-11-20(8-4)18-26(17-19(6-2)7-3)23-13-10-12-21(14-23)22(15-24)16-25/h14,19-20H,5-13,17-18H2,1-4H3
InChIKeyOLMGJZNVFIHXFO-UHFFFAOYSA-N
MW355.57 g/mol
LogP6.35
Rot. Bonds11

About 2-[3-[2-ethylbutyl(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile

2-[3-[2-ethylbutyl(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 123592140) has the molecular formula C23H37N3 and a molecular weight of 355.57 g/mol. Its IUPAC name is 2-[3-[2-ethylbutyl(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[2-ethylbutyl(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID123592140
Molecular FormulaC23H37N3
Molecular Weight355.57 g/mol
Exact Mass355.30
IUPAC Name2-[3-[2-ethylbutyl(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCCCCC(CC)CN(CC(CC)CC)C1=CC(=C(C#N)C#N)CCC1
InChIInChI=1S/C23H37N3/c1-5-9-11-20(8-4)18-26(17-19(6-2)7-3)23-13-10-12-21(14-23)22(15-24)16-25/h14,19-20H,5-13,17-18H2,1-4H3
InChIKeyOLMGJZNVFIHXFO-UHFFFAOYSA-N
XLogP6.35
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.57
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-[2-ethylbutyl(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile 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

2-(7-piperidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile
CID 3517787
2-[7-(azepan-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 3614365
2-[7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 4076033
2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 5199378
2-(7-pyrrolidin-1-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene)propanedinitrile
CID 4073372
2-[7-[cyclohexyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
CID 16238693
2-{4-[3,5-Dimethyl-1-(2-propyl-heptyl)-1h-pyridin-4-ylidene]-3,5-dimethyl-cyclohexa-2,5-dienylidene}-malononitrile
CID 87228603
2-{3-[2-(Dibutylamino)-1-ethenyl]-5,5-dimethyl-2-cyclohexenylidene} malononitrile
CID 129826367
(2Z)-2-[3-[bis(2-fluoroethyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile
CID 117878801
2-(1-Dodecyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
CID 16737491
[5,5-Dimethyl-3-(pyrrolidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile
CID 21516726
2-{3-[(e)-2-(Dibutylamino)-1-ethenyl]-5,5-dimethyl-2-cyclohexenyliden} malononitrile
CID 90123258

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-ethylbutyl(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[2-ethylbutyl(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile (CID 123592140) is 2-[3-[2-ethylbutyl(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[2-ethylbutyl(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[2-ethylbutyl(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile is CCCCC(CC)CN(CC(CC)CC)C1=CC(=C(C#N)C#N)CCC1.
What is the InChIKey of 2-[3-[2-ethylbutyl(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is OLMGJZNVFIHXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3/c1-5-9-11-20(8-4)18-26(17-19(6-2)7-3)23-13-10-12-21(14-23)22(15-24)16-25/h14,19-20H,5-13,17-18H2,1-4H3.
What are the key properties of 2-[3-[2-ethylbutyl(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-[2-ethylbutyl(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 355.57 g/mol, XLogP of 6.35, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-ethylbutyl(2-ethylhexyl)amino]cyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 123592140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).