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

C22H28N6O — CID 167443750

IUPAC4-ethoxy-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCC)cc1N1CCN(Cc2nc3ccccc3n2C)CC1
InChIInChI=1S/C22H28N6O/c1-3-29-16-8-9-17(22(23)24)20(14-16)28-12-10-27(11-13-28)15-21-25-18-6-4-5-7-19(18)26(21)2/h4-9,14H,3,10-13,15H2,1-2H3,(H3,23,24)
InChIKeyUHTMNCDODBIHPD-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.58
Rot. Bonds6

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

4-ethoxy-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide (PubChem CID 167443750) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 4-ethoxy-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-ethoxy-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide
PubChem CID167443750
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name4-ethoxy-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCC)cc1N1CCN(Cc2nc3ccccc3n2C)CC1
InChIInChI=1S/C22H28N6O/c1-3-29-16-8-9-17(22(23)24)20(14-16)28-12-10-27(11-13-28)15-21-25-18-6-4-5-7-19(18)26(21)2/h4-9,14H,3,10-13,15H2,1-2H3,(H3,23,24)
InChIKeyUHTMNCDODBIHPD-UHFFFAOYSA-N
XLogP2.58
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide
CID 167443603
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
ethanol;2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]-4-(trifluoromethyl)benzenethiol
CID 167443695
4-methoxy-2-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide
CID 81299546
1-methyl-2-[(4-methylpiperidin-1-yl)methyl]benzimidazole
CID 6491167
(1R)-1-(4-ethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)ethanol
CID 763733
2-(4,4-diethylpiperidin-1-yl)-4-methoxybenzenecarboximidamide
CID 81299371
1-methyl-2-(1,4,7-triazonan-1-ylmethyl)benzimidazole
CID 70105474
2-(4-tert-butylpiperazin-1-yl)-4-methoxybenzenecarboximidamide
CID 81300125

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide?
The IUPAC name of 4-ethoxy-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide (CID 167443750) is 4-ethoxy-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 4-ethoxy-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide?
The canonical SMILES for 4-ethoxy-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCC)cc1N1CCN(Cc2nc3ccccc3n2C)CC1.
What is the InChIKey of 4-ethoxy-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide?
The InChIKey is UHTMNCDODBIHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-3-29-16-8-9-17(22(23)24)20(14-16)28-12-10-27(11-13-28)15-21-25-18-6-4-5-7-19(18)26(21)2/h4-9,14H,3,10-13,15H2,1-2H3,(H3,23,24).
What are the key properties of 4-ethoxy-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide?
4-ethoxy-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide has a molecular weight of 392.51 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-[4-[(1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 167443750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).