2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile

C21H22N4O — CID 18133538

IUPAC2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile
SMILESCOc1ccc(N2CCN(Cc3cn4ccccc4c3C#N)CC2)cc1
InChIInChI=1S/C21H22N4O/c1-26-19-7-5-18(6-8-19)24-12-10-23(11-13-24)15-17-16-25-9-3-2-4-21(25)20(17)14-22/h2-9,16H,10-13,15H2,1H3
InChIKeyWOMLFJIHTJTALM-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.14
Rot. Bonds4

About 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile

2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile (PubChem CID 18133538) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile
PubChem CID18133538
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile
SMILESCOc1ccc(N2CCN(Cc3cn4ccccc4c3C#N)CC2)cc1
InChIInChI=1S/C21H22N4O/c1-26-19-7-5-18(6-8-19)24-12-10-23(11-13-24)15-17-16-25-9-3-2-4-21(25)20(17)14-22/h2-9,16H,10-13,15H2,1H3
InChIKeyWOMLFJIHTJTALM-UHFFFAOYSA-N
XLogP3.14
TPSA43.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 17489935
2-[(4-formylpiperidin-1-yl)methyl]indolizine-1-carbonitrile
CID 62653943
2-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 78877289
ethyl 1-[(1-cyanoindolizin-2-yl)methyl]piperidine-4-carboxylate
CID 51322364
2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 16582156
2-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 24674723
2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 24680083
2-[4-[(1-cyanoindolizin-2-yl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 134045205
2-[(2,5-dioxopyrrolidin-1-yl)methyl]indolizine-1-carbonitrile
CID 75402499
2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]indolizine-1-carbonitrile
CID 17399192
2-(iodomethyl)indolizine-1-carbonitrile
CID 64786804
2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride
CID 139735158

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile (CID 18133538) is 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile is COc1ccc(N2CCN(Cc3cn4ccccc4c3C#N)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile?
The InChIKey is WOMLFJIHTJTALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-26-19-7-5-18(6-8-19)24-12-10-23(11-13-24)15-17-16-25-9-3-2-4-21(25)20(17)14-22/h2-9,16H,10-13,15H2,1H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile?
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile has a molecular weight of 346.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 18133538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).