2-[[4-(4-cyclopentylphenyl)piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile

C28H37N5 — CID 135144393

IUPAC2-[[4-(4-cyclopentylphenyl)piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2ccc(C#N)c(CN3CCN(c4ccc(C5CCCC5)cc4)CC3)c2)CC1
InChIInChI=1S/C28H37N5/c1-30-12-16-33(17-13-30)28-11-8-25(21-29)26(20-28)22-31-14-18-32(19-15-31)27-9-6-24(7-10-27)23-4-2-3-5-23/h6-11,20,23H,2-5,12-19,22H2,1H3
InChIKeyIBMYLOYRWGXPLE-UHFFFAOYSA-N
MW443.64 g/mol
LogP4.29
Rot. Bonds5

About 2-[[4-(4-cyclopentylphenyl)piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile

2-[[4-(4-cyclopentylphenyl)piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile (PubChem CID 135144393) has the molecular formula C28H37N5 and a molecular weight of 443.64 g/mol. Its IUPAC name is 2-[[4-(4-cyclopentylphenyl)piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-[[4-(4-cyclopentylphenyl)piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
PubChem CID135144393
Molecular FormulaC28H37N5
Molecular Weight443.64 g/mol
Exact Mass443.30
IUPAC Name2-[[4-(4-cyclopentylphenyl)piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2ccc(C#N)c(CN3CCN(c4ccc(C5CCCC5)cc4)CC3)c2)CC1
InChIInChI=1S/C28H37N5/c1-30-12-16-33(17-13-30)28-11-8-25(21-29)26(20-28)22-31-14-18-32(19-15-31)27-9-6-24(7-10-27)23-4-2-3-5-23/h6-11,20,23H,2-5,12-19,22H2,1H3
InChIKeyIBMYLOYRWGXPLE-UHFFFAOYSA-N
XLogP4.29
TPSA36.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
CID 135144430
1-(4-cyclohexylphenyl)-4-methylpiperazine
CID 142618423
4-(4-methylpiperazin-1-yl)benzene-1,2-dicarbonitrile
CID 21029583
4-cyclohexyl-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 3065070
4-(1,4-diazepan-1-yl)-2-[(4-pentylpiperazin-1-yl)methyl]benzonitrile
CID 174992045
2-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 135144481
4-(azepan-1-yl)-2-ethylbenzonitrile
CID 84692086
CID 59943453
CID 59943453
4-[4-[4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992554
4-[1-amino-3-(dimethylamino)propyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzonitrile
CID 135144468
4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
4-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 140608262

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-cyclopentylphenyl)piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile?
The IUPAC name of 2-[[4-(4-cyclopentylphenyl)piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile (CID 135144393) is 2-[[4-(4-cyclopentylphenyl)piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-[[4-(4-cyclopentylphenyl)piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-[[4-(4-cyclopentylphenyl)piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile is CN1CCN(c2ccc(C#N)c(CN3CCN(c4ccc(C5CCCC5)cc4)CC3)c2)CC1.
What is the InChIKey of 2-[[4-(4-cyclopentylphenyl)piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile?
The InChIKey is IBMYLOYRWGXPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5/c1-30-12-16-33(17-13-30)28-11-8-25(21-29)26(20-28)22-31-14-18-32(19-15-31)27-9-6-24(7-10-27)23-4-2-3-5-23/h6-11,20,23H,2-5,12-19,22H2,1H3.
What are the key properties of 2-[[4-(4-cyclopentylphenyl)piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile?
2-[[4-(4-cyclopentylphenyl)piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile has a molecular weight of 443.64 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-cyclopentylphenyl)piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 135144393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).