5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole

C17H24N4O — CID 134084152

IUPAC5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole
SMILESC=CCn1c(CN2CCN(C)CC2)nc2cc(OC)ccc21
InChIInChI=1S/C17H24N4O/c1-4-7-21-16-6-5-14(22-3)12-15(16)18-17(21)13-20-10-8-19(2)9-11-20/h4-6,12H,1,7-11,13H2,2-3H3
InChIKeyIJZGVNLAXFQFHD-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.98
Rot. Bonds5

About 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole

5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole (PubChem CID 134084152) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole.

Molecular Properties

Compound Name5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole
PubChem CID134084152
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole
SMILESC=CCn1c(CN2CCN(C)CC2)nc2cc(OC)ccc21
InChIInChI=1S/C17H24N4O/c1-4-7-21-16-6-5-14(22-3)12-15(16)18-17(21)13-20-10-8-19(2)9-11-20/h4-6,12H,1,7-11,13H2,2-3H3
InChIKeyIJZGVNLAXFQFHD-UHFFFAOYSA-N
XLogP1.98
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole
CID 82334561
N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]-2-piperidin-1-ylethanamine
CID 134084141
3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid
CID 82334264
5-methoxy-1-(2-methylpropyl)-2-(piperazin-1-ylmethyl)benzimidazole
CID 83967757
2-(4-methoxyphenoxy)-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazol-5-yl]acetamide
CID 17236113
1-(1,3-benzodioxol-5-yl)-N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]methanamine
CID 134084146
5-methoxy-1-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]benzimidazole
CID 134083831
1,9-dimethyl-4-[(1-prop-2-enylbenzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane
CID 56743242
1-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)butan-1-amine
CID 82334391
3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)aniline
CID 82334365
1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid
CID 138003594
2-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)-N-methylethanamine
CID 82334793

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole?
The IUPAC name of 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole (CID 134084152) is 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole.
What is the SMILES notation for 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole?
The canonical SMILES for 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole is C=CCn1c(CN2CCN(C)CC2)nc2cc(OC)ccc21.
What is the InChIKey of 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole?
The InChIKey is IJZGVNLAXFQFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-4-7-21-16-6-5-14(22-3)12-15(16)18-17(21)13-20-10-8-19(2)9-11-20/h4-6,12H,1,7-11,13H2,2-3H3.
What are the key properties of 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole?
5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole has a molecular weight of 300.41 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole is sourced from PubChem (CID 134084152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).