4-methyl-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide

C21H26N6 — CID 167443603

IUPAC4-methyl-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C)cc1N1CCN(Cc2nc3ccccc3n2C)CC1
InChIInChI=1S/C21H26N6/c1-15-7-8-16(21(22)23)19(13-15)27-11-9-26(10-12-27)14-20-24-17-5-3-4-6-18(17)25(20)2/h3-8,13H,9-12,14H2,1-2H3,(H3,22,23)
InChIKeyQAOHTEWKBVSWHK-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.49
Rot. Bonds4

About 4-methyl-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide

4-methyl-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide (PubChem CID 167443603) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-methyl-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-methyl-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide
PubChem CID167443603
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name4-methyl-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C)cc1N1CCN(Cc2nc3ccccc3n2C)CC1
InChIInChI=1S/C21H26N6/c1-15-7-8-16(21(22)23)19(13-15)27-11-9-26(10-12-27)14-20-24-17-5-3-4-6-18(17)25(20)2/h3-8,13H,9-12,14H2,1-2H3,(H3,22,23)
InChIKeyQAOHTEWKBVSWHK-UHFFFAOYSA-N
XLogP2.49
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide
CID 167443750
hydrazine;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-[(E)-prop-1-enyl]benzenecarboximidamide
CID 167443549
2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzoic acid
CID 171780051
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-methylbenzimidazole
CID 24849789
1-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzimidazole
CID 46225320
2-(azepan-1-yl)-4-methylbenzenecarboximidamide
CID 55057394
4-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 103496232
ethanol;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-(trifluoromethyl)benzenethiol
CID 167443695
4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide
CID 63609906
2-(3-azaspiro[5.5]undecan-3-yl)-4-methylbenzenecarboximidamide
CID 62937438
4-methyl-2-(1,4-oxazepan-4-yl)benzenecarboximidamide
CID 62973944
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide
CID 43592118

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide?
The IUPAC name of 4-methyl-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide (CID 167443603) is 4-methyl-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 4-methyl-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide?
The canonical SMILES for 4-methyl-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(C)cc1N1CCN(Cc2nc3ccccc3n2C)CC1.
What is the InChIKey of 4-methyl-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide?
The InChIKey is QAOHTEWKBVSWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6/c1-15-7-8-16(21(22)23)19(13-15)27-11-9-26(10-12-27)14-20-24-17-5-3-4-6-18(17)25(20)2/h3-8,13H,9-12,14H2,1-2H3,(H3,22,23).
What are the key properties of 4-methyl-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide?
4-methyl-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide has a molecular weight of 362.48 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 167443603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).