4-[4-[(2R)-2-pyrrolidin-1-ylpropyl]piperazin-1-yl]benzonitrile

C18H26N4 — CID 124758469

IUPAC4-[4-[(2R)-2-pyrrolidin-1-ylpropyl]piperazin-1-yl]benzonitrile
SMILESC[C@H](CN1CCN(c2ccc(C#N)cc2)CC1)N1CCCC1
InChIInChI=1S/C18H26N4/c1-16(21-8-2-3-9-21)15-20-10-12-22(13-11-20)18-6-4-17(14-19)5-7-18/h4-7,16H,2-3,8-13,15H2,1H3/t16-/m1/s1
InChIKeyYUALRKQCLANMDH-MRXNPFEDSA-N
MW298.43 g/mol
LogP2.16
Rot. Bonds4

About 4-[4-[(2R)-2-pyrrolidin-1-ylpropyl]piperazin-1-yl]benzonitrile

4-[4-[(2R)-2-pyrrolidin-1-ylpropyl]piperazin-1-yl]benzonitrile (PubChem CID 124758469) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-[4-[(2R)-2-pyrrolidin-1-ylpropyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2R)-2-pyrrolidin-1-ylpropyl]piperazin-1-yl]benzonitrile
PubChem CID124758469
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC Name4-[4-[(2R)-2-pyrrolidin-1-ylpropyl]piperazin-1-yl]benzonitrile
SMILESC[C@H](CN1CCN(c2ccc(C#N)cc2)CC1)N1CCCC1
InChIInChI=1S/C18H26N4/c1-16(21-8-2-3-9-21)15-20-10-12-22(13-11-20)18-6-4-17(14-19)5-7-18/h4-7,16H,2-3,8-13,15H2,1H3/t16-/m1/s1
InChIKeyYUALRKQCLANMDH-MRXNPFEDSA-N
XLogP2.16
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 131887743
4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
4-[(2R)-2-(4-phenyl-1,4-diazepan-1-yl)propyl]morpholine
CID 129398102
1-[1-(azacyclotetradec-1-yl)propan-2-yl]-azacyclotetradecane
CID 69225763
3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanenitrile
CID 43367389
methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate
CID 19391362
4-fluorobenzonitrile;4-piperidin-1-ylbenzonitrile
CID 158355573
2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile
CID 94280400
4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-diazepan-1-yl]benzonitrile
CID 56815669
4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
CID 31061142
4-cyano-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 47026894
4-(4-methylpiperidin-1-yl)benzonitrile
CID 3152080

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-pyrrolidin-1-ylpropyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(2R)-2-pyrrolidin-1-ylpropyl]piperazin-1-yl]benzonitrile (CID 124758469) is 4-[4-[(2R)-2-pyrrolidin-1-ylpropyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(2R)-2-pyrrolidin-1-ylpropyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(2R)-2-pyrrolidin-1-ylpropyl]piperazin-1-yl]benzonitrile is C[C@H](CN1CCN(c2ccc(C#N)cc2)CC1)N1CCCC1.
What is the InChIKey of 4-[4-[(2R)-2-pyrrolidin-1-ylpropyl]piperazin-1-yl]benzonitrile?
The InChIKey is YUALRKQCLANMDH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H26N4/c1-16(21-8-2-3-9-21)15-20-10-12-22(13-11-20)18-6-4-17(14-19)5-7-18/h4-7,16H,2-3,8-13,15H2,1H3/t16-/m1/s1.
What are the key properties of 4-[4-[(2R)-2-pyrrolidin-1-ylpropyl]piperazin-1-yl]benzonitrile?
4-[4-[(2R)-2-pyrrolidin-1-ylpropyl]piperazin-1-yl]benzonitrile has a molecular weight of 298.43 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-2-pyrrolidin-1-ylpropyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 124758469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).