2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

C23H36N6 — CID 111797034

IUPAC2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1nccn1Cc1ccccc1)NCCCN1CCCCC1C
InChIInChI=1S/C23H36N6/c1-3-24-23(26-13-9-16-28-15-8-7-10-20(28)2)27-18-22-25-14-17-29(22)19-21-11-5-4-6-12-21/h4-6,11-12,14,17,20H,3,7-10,13,15-16,18-19H2,1-2H3,(H2,24,26,27)
InChIKeyOBWLEKDCFHYVNO-UHFFFAOYSA-N
MW396.58 g/mol
LogP3.25
Rot. Bonds9

About 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111797034) has the molecular formula C23H36N6 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111797034
Molecular FormulaC23H36N6
Molecular Weight396.58 g/mol
Exact Mass396.30
IUPAC Name2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1nccn1Cc1ccccc1)NCCCN1CCCCC1C
InChIInChI=1S/C23H36N6/c1-3-24-23(26-13-9-16-28-15-8-7-10-20(28)2)27-18-22-25-14-17-29(22)19-21-11-5-4-6-12-21/h4-6,11-12,14,17,20H,3,7-10,13,15-16,18-19H2,1-2H3,(H2,24,26,27)
InChIKeyOBWLEKDCFHYVNO-UHFFFAOYSA-N
XLogP3.25
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-benzylimidazol-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide
CID 111794412
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-(quinolin-4-ylmethyl)guanidine
CID 111969013
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-(quinolin-8-ylmethyl)guanidine
CID 111370871
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370453
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979203
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370938
1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707982
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371321
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 111790719
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370323
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111231769
1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine
CID 111911648

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111797034) is 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is CCN/C(=N\Cc1nccn1Cc1ccccc1)NCCCN1CCCCC1C.
What is the InChIKey of 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is OBWLEKDCFHYVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6/c1-3-24-23(26-13-9-16-28-15-8-7-10-20(28)2)27-18-22-25-14-17-29(22)19-21-11-5-4-6-12-21/h4-6,11-12,14,17,20H,3,7-10,13,15-16,18-19H2,1-2H3,(H2,24,26,27).
What are the key properties of 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 396.58 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111797034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).