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

C20H24N4O — CID 851991

IUPAC2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylbenzimidazole
SMILESCOc1ccc(N2CCN(Cc3nc4ccccc4n3C)CC2)cc1
InChIInChI=1S/C20H24N4O/c1-22-19-6-4-3-5-18(19)21-20(22)15-23-11-13-24(14-12-23)16-7-9-17(25-2)10-8-16/h3-10H,11-15H2,1-2H3
InChIKeyPPUXKZQEJJNCIO-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.90
Rot. Bonds4

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

2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylbenzimidazole (PubChem CID 851991) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylbenzimidazole
PubChem CID851991
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylbenzimidazole
SMILESCOc1ccc(N2CCN(Cc3nc4ccccc4n3C)CC2)cc1
InChIInChI=1S/C20H24N4O/c1-22-19-6-4-3-5-18(19)21-20(22)15-23-11-13-24(14-12-23)16-7-9-17(25-2)10-8-16/h3-10H,11-15H2,1-2H3
InChIKeyPPUXKZQEJJNCIO-UHFFFAOYSA-N
XLogP2.90
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylbenzimidazole?
The IUPAC name of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylbenzimidazole (CID 851991) is 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylbenzimidazole is COc1ccc(N2CCN(Cc3nc4ccccc4n3C)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylbenzimidazole?
The InChIKey is PPUXKZQEJJNCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-22-19-6-4-3-5-18(19)21-20(22)15-23-11-13-24(14-12-23)16-7-9-17(25-2)10-8-16/h3-10H,11-15H2,1-2H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylbenzimidazole?
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylbenzimidazole has a molecular weight of 336.44 g/mol, XLogP of 2.90, 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]-1-methylbenzimidazole is sourced from PubChem (CID 851991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).