2-[(2S)-4-ethyl-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]acetonitrile

C16H30N4 — CID 170184833

IUPAC2-[(2S)-4-ethyl-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]acetonitrile
SMILESCCN1CCN(C2CCN(C(C)C)CC2)[C@@H](CC#N)C1
InChIInChI=1S/C16H30N4/c1-4-18-11-12-20(16(13-18)5-8-17)15-6-9-19(10-7-15)14(2)3/h14-16H,4-7,9-13H2,1-3H3/t16-/m0/s1
InChIKeyMIKIKBVLFDNGDM-INIZCTEOSA-N
MW278.44 g/mol
LogP1.78
Rot. Bonds4

About 2-[(2S)-4-ethyl-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]acetonitrile

2-[(2S)-4-ethyl-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]acetonitrile (PubChem CID 170184833) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-[(2S)-4-ethyl-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-ethyl-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]acetonitrile
PubChem CID170184833
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC Name2-[(2S)-4-ethyl-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]acetonitrile
SMILESCCN1CCN(C2CCN(C(C)C)CC2)[C@@H](CC#N)C1
InChIInChI=1S/C16H30N4/c1-4-18-11-12-20(16(13-18)5-8-17)15-6-9-19(10-7-15)14(2)3/h14-16H,4-7,9-13H2,1-3H3/t16-/m0/s1
InChIKeyMIKIKBVLFDNGDM-INIZCTEOSA-N
XLogP1.78
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,2-dimethylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45211321
2-[(2R)-1-(4-methylcyclohexyl)-4-(1-propan-2-ylazetidine-3-carbonyl)piperazin-2-yl]acetonitrile
CID 177134664
2-[4-[(4-ethylphenyl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45186472
2-(1-ethylpiperidin-3-yl)acetonitrile
CID 83914081
2-(1-propan-2-yl-1,4-diazepan-5-yl)acetonitrile
CID 177038211
2-[4-(3-cyclopentylpropyl)-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45189829
2-[(2S)-4-pentan-3-yl-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 92770438
4-[[(3S)-3-(2-hydroxyethyl)-4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methyl]phenol
CID 29025292
2-[(2S)-4-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 30733316
1-[(1-ethylazetidin-3-yl)methyl]-4-propan-2-ylpiperazine
CID 134414100
(2R)-2-methyl-4-propan-2-yl-1-(1-propan-2-ylpiperidin-4-yl)piperazine
CID 169054191
2-(4-hydroxy-1-propan-2-ylpiperidin-3-yl)acetonitrile
CID 167226625

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-ethyl-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-ethyl-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]acetonitrile (CID 170184833) is 2-[(2S)-4-ethyl-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-ethyl-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-ethyl-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]acetonitrile is CCN1CCN(C2CCN(C(C)C)CC2)[C@@H](CC#N)C1.
What is the InChIKey of 2-[(2S)-4-ethyl-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]acetonitrile?
The InChIKey is MIKIKBVLFDNGDM-INIZCTEOSA-N. The full InChI is InChI=1S/C16H30N4/c1-4-18-11-12-20(16(13-18)5-8-17)15-6-9-19(10-7-15)14(2)3/h14-16H,4-7,9-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-[(2S)-4-ethyl-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-ethyl-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]acetonitrile has a molecular weight of 278.44 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-ethyl-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170184833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).