(2S)-2-[[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]methyl]pentanedinitrile

C19H32N4 — CID 97022640

IUPAC(2S)-2-[[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]methyl]pentanedinitrile
SMILESCC(C)C1CCC(N2CCN(C[C@@H](C#N)CCC#N)CC2)CC1
InChIInChI=1S/C19H32N4/c1-16(2)18-5-7-19(8-6-18)23-12-10-22(11-13-23)15-17(14-21)4-3-9-20/h16-19H,3-8,10-13,15H2,1-2H3/t17-,18?,19?/m1/s1
InChIKeyRIEJENHNVMUYKK-LMDPOFIKSA-N
MW316.49 g/mol
LogP3.26
Rot. Bonds6

About (2S)-2-[[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]methyl]pentanedinitrile

(2S)-2-[[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]methyl]pentanedinitrile (PubChem CID 97022640) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is (2S)-2-[[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]methyl]pentanedinitrile.

Molecular Properties

Compound Name(2S)-2-[[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]methyl]pentanedinitrile
PubChem CID97022640
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC Name(2S)-2-[[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]methyl]pentanedinitrile
SMILESCC(C)C1CCC(N2CCN(C[C@@H](C#N)CCC#N)CC2)CC1
InChIInChI=1S/C19H32N4/c1-16(2)18-5-7-19(8-6-18)23-12-10-22(11-13-23)15-17(14-21)4-3-9-20/h16-19H,3-8,10-13,15H2,1-2H3/t17-,18?,19?/m1/s1
InChIKeyRIEJENHNVMUYKK-LMDPOFIKSA-N
XLogP3.26
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-1-(4-propan-2-ylcyclohexyl)piperidine
CID 58386347
4-(4-cyclopropylpiperazin-1-yl)-3-methylbutan-1-amine
CID 80544135
(2S)-2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]pentanedinitrile
CID 32527833
(2R)-2-[[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pentanedinitrile
CID 97011968
ethane;1-propan-2-yl-4-(4-propan-2-ylcyclohexyl)piperazine
CID 171508742
N-[1-[(2R)-2,4-dicyanobutyl]piperidin-4-yl]benzenesulfonamide
CID 94615297
2-(4-cyclopentylpiperazin-1-yl)-1-cyclopropylethanamine
CID 63914772
2-chloro-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile
CID 103495595
3-(4-cyclopropylpiperazin-1-yl)butanenitrile
CID 61441190
(2S)-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]pentanedinitrile
CID 32526421
(2R)-2-[[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methyl]pentanedinitrile
CID 94393048
2-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]pentanedinitrile
CID 56802794

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]methyl]pentanedinitrile?
The IUPAC name of (2S)-2-[[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]methyl]pentanedinitrile (CID 97022640) is (2S)-2-[[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]methyl]pentanedinitrile.
What is the SMILES notation for (2S)-2-[[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]methyl]pentanedinitrile?
The canonical SMILES for (2S)-2-[[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]methyl]pentanedinitrile is CC(C)C1CCC(N2CCN(C[C@@H](C#N)CCC#N)CC2)CC1.
What is the InChIKey of (2S)-2-[[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]methyl]pentanedinitrile?
The InChIKey is RIEJENHNVMUYKK-LMDPOFIKSA-N. The full InChI is InChI=1S/C19H32N4/c1-16(2)18-5-7-19(8-6-18)23-12-10-22(11-13-23)15-17(14-21)4-3-9-20/h16-19H,3-8,10-13,15H2,1-2H3/t17-,18?,19?/m1/s1.
What are the key properties of (2S)-2-[[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]methyl]pentanedinitrile?
(2S)-2-[[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]methyl]pentanedinitrile has a molecular weight of 316.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]methyl]pentanedinitrile is sourced from PubChem (CID 97022640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).