4-tert-butyl-2-[methyl-(1-methylpiperidin-3-yl)amino]cyclohexane-1-carbonitrile

C18H33N3 — CID 62546773

IUPAC4-tert-butyl-2-[methyl-(1-methylpiperidin-3-yl)amino]cyclohexane-1-carbonitrile
SMILESCN1CCCC(N(C)C2CC(C(C)(C)C)CCC2C#N)C1
InChIInChI=1S/C18H33N3/c1-18(2,3)15-9-8-14(12-19)17(11-15)21(5)16-7-6-10-20(4)13-16/h14-17H,6-11,13H2,1-5H3
InChIKeyVGVISJPJRKXRAG-UHFFFAOYSA-N
MW291.48 g/mol
LogP3.37
Rot. Bonds2

About 4-tert-butyl-2-[methyl-(1-methylpiperidin-3-yl)amino]cyclohexane-1-carbonitrile

4-tert-butyl-2-[methyl-(1-methylpiperidin-3-yl)amino]cyclohexane-1-carbonitrile (PubChem CID 62546773) has the molecular formula C18H33N3 and a molecular weight of 291.48 g/mol. Its IUPAC name is 4-tert-butyl-2-[methyl-(1-methylpiperidin-3-yl)amino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-[methyl-(1-methylpiperidin-3-yl)amino]cyclohexane-1-carbonitrile
PubChem CID62546773
Molecular FormulaC18H33N3
Molecular Weight291.48 g/mol
Exact Mass291.27
IUPAC Name4-tert-butyl-2-[methyl-(1-methylpiperidin-3-yl)amino]cyclohexane-1-carbonitrile
SMILESCN1CCCC(N(C)C2CC(C(C)(C)C)CCC2C#N)C1
InChIInChI=1S/C18H33N3/c1-18(2,3)15-9-8-14(12-19)17(11-15)21(5)16-7-6-10-20(4)13-16/h14-17H,6-11,13H2,1-5H3
InChIKeyVGVISJPJRKXRAG-UHFFFAOYSA-N
XLogP3.37
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-2-[cycloheptyl(methyl)amino]cyclohexane-1-carbonitrile
CID 43614074
4-tert-butyl-2-N-methyl-2-N-(1-methylpiperidin-3-yl)cyclohexane-1,2-diamine
CID 62546939
4-tert-butyl-2-[cyclopentylmethyl(methyl)amino]cyclohexane-1-carbonitrile
CID 63632465
4-tert-butyl-2-[cyclohexylmethyl(methyl)amino]cyclohexane-1-carbonitrile
CID 63513459
4-tert-butyl-2-[cyclopropylmethyl(ethyl)amino]cyclohexane-1-carbonitrile
CID 63956800
4-tert-butyl-2-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile
CID 43291808
2-[butan-2-yl(methyl)amino]-4-tert-butylcyclohexane-1-carbonitrile
CID 43291990
2-[cyclopentyl(methyl)amino]-4-methylcyclohexane-1-carbonitrile
CID 43291939
4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile
CID 63693484
4-(2-methylbutan-2-yl)-2-[methyl(oxan-4-yl)amino]cyclohexane-1-carbonitrile
CID 43611137
4-tert-butyl-2-(3-hydroxypiperidin-1-yl)cyclohexane-1-carbonitrile
CID 61434648
1-amino-4-[methyl-(1-methylpiperidin-3-yl)amino]cyclohexane-1-carbonitrile
CID 117039527

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[methyl-(1-methylpiperidin-3-yl)amino]cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-2-[methyl-(1-methylpiperidin-3-yl)amino]cyclohexane-1-carbonitrile (CID 62546773) is 4-tert-butyl-2-[methyl-(1-methylpiperidin-3-yl)amino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-[methyl-(1-methylpiperidin-3-yl)amino]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-[methyl-(1-methylpiperidin-3-yl)amino]cyclohexane-1-carbonitrile is CN1CCCC(N(C)C2CC(C(C)(C)C)CCC2C#N)C1.
What is the InChIKey of 4-tert-butyl-2-[methyl-(1-methylpiperidin-3-yl)amino]cyclohexane-1-carbonitrile?
The InChIKey is VGVISJPJRKXRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3/c1-18(2,3)15-9-8-14(12-19)17(11-15)21(5)16-7-6-10-20(4)13-16/h14-17H,6-11,13H2,1-5H3.
What are the key properties of 4-tert-butyl-2-[methyl-(1-methylpiperidin-3-yl)amino]cyclohexane-1-carbonitrile?
4-tert-butyl-2-[methyl-(1-methylpiperidin-3-yl)amino]cyclohexane-1-carbonitrile has a molecular weight of 291.48 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[methyl-(1-methylpiperidin-3-yl)amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 62546773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).