4-[4-[2-[(2S)-4,4-diethyl-5-oxopyrrolidin-2-yl]ethyl]piperazin-1-yl]benzonitrile

C21H30N4O — CID 146242772

IUPAC4-[4-[2-[(2S)-4,4-diethyl-5-oxopyrrolidin-2-yl]ethyl]piperazin-1-yl]benzonitrile
SMILESCCC1(CC)C[C@@H](CCN2CCN(c3ccc(C#N)cc3)CC2)NC1=O
InChIInChI=1S/C21H30N4O/c1-3-21(4-2)15-18(23-20(21)26)9-10-24-11-13-25(14-12-24)19-7-5-17(16-22)6-8-19/h5-8,18H,3-4,9-15H2,1-2H3,(H,23,26)/t18-/m1/s1
InChIKeyPZMGLQBJEOIDBI-GOSISDBHSA-N
MW354.50 g/mol
LogP2.77
Rot. Bonds6

About 4-[4-[2-[(2S)-4,4-diethyl-5-oxopyrrolidin-2-yl]ethyl]piperazin-1-yl]benzonitrile

4-[4-[2-[(2S)-4,4-diethyl-5-oxopyrrolidin-2-yl]ethyl]piperazin-1-yl]benzonitrile (PubChem CID 146242772) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 4-[4-[2-[(2S)-4,4-diethyl-5-oxopyrrolidin-2-yl]ethyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-[(2S)-4,4-diethyl-5-oxopyrrolidin-2-yl]ethyl]piperazin-1-yl]benzonitrile
PubChem CID146242772
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name4-[4-[2-[(2S)-4,4-diethyl-5-oxopyrrolidin-2-yl]ethyl]piperazin-1-yl]benzonitrile
SMILESCCC1(CC)C[C@@H](CCN2CCN(c3ccc(C#N)cc3)CC2)NC1=O
InChIInChI=1S/C21H30N4O/c1-3-21(4-2)15-18(23-20(21)26)9-10-24-11-13-25(14-12-24)19-7-5-17(16-22)6-8-19/h5-8,18H,3-4,9-15H2,1-2H3,(H,23,26)/t18-/m1/s1
InChIKeyPZMGLQBJEOIDBI-GOSISDBHSA-N
XLogP2.77
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[2-[(2S)-4,4-diethyl-5-oxopyrrolidin-2-yl]ethyl]piperazin-1-yl]benzonitrile with MolForge

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Related Compounds

(5R)-3,3-diethyl-5-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 148615412
3,3-diethyl-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 146252594
4-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 131887743
4-[(3aR)-2-[2-(4,4-diethyl-5-oxooxolan-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]benzonitrile
CID 135337873
(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-ethyl-2,8-diazaspiro[4.5]decan-1-one
CID 167661946
4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
(5R)-5-[2-[4-(4-aminophenyl)piperazin-1-yl]ethyl]-3,3-diethyloxolan-2-one
CID 140837645
(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 166569374
ethyl N-[2-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]carbamate
CID 166569463
tert-butyl (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 146252540
(5S)-3,3-diethyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]oxolan-2-one
CID 140837520
4-[4-[2-(2-methylcyclohexyl)oxyethyl]-1,4-diazepan-1-yl]benzonitrile
CID 55703346

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2S)-4,4-diethyl-5-oxopyrrolidin-2-yl]ethyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[2-[(2S)-4,4-diethyl-5-oxopyrrolidin-2-yl]ethyl]piperazin-1-yl]benzonitrile (CID 146242772) is 4-[4-[2-[(2S)-4,4-diethyl-5-oxopyrrolidin-2-yl]ethyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-[(2S)-4,4-diethyl-5-oxopyrrolidin-2-yl]ethyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-[(2S)-4,4-diethyl-5-oxopyrrolidin-2-yl]ethyl]piperazin-1-yl]benzonitrile is CCC1(CC)C[C@@H](CCN2CCN(c3ccc(C#N)cc3)CC2)NC1=O.
What is the InChIKey of 4-[4-[2-[(2S)-4,4-diethyl-5-oxopyrrolidin-2-yl]ethyl]piperazin-1-yl]benzonitrile?
The InChIKey is PZMGLQBJEOIDBI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H30N4O/c1-3-21(4-2)15-18(23-20(21)26)9-10-24-11-13-25(14-12-24)19-7-5-17(16-22)6-8-19/h5-8,18H,3-4,9-15H2,1-2H3,(H,23,26)/t18-/m1/s1.
What are the key properties of 4-[4-[2-[(2S)-4,4-diethyl-5-oxopyrrolidin-2-yl]ethyl]piperazin-1-yl]benzonitrile?
4-[4-[2-[(2S)-4,4-diethyl-5-oxopyrrolidin-2-yl]ethyl]piperazin-1-yl]benzonitrile has a molecular weight of 354.50 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2S)-4,4-diethyl-5-oxopyrrolidin-2-yl]ethyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 146242772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).