1-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine

C24H32N6 — CID 110986546

IUPAC1-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine
SMILESC/N=C(\NCCCc1nc2ccccc2[nH]1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H32N6/c1-25-24(26-15-7-12-23-28-21-10-5-6-11-22(21)29-23)27-20-13-16-30(17-14-20)18-19-8-3-2-4-9-19/h2-6,8-11,20H,7,12-18H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyBWYIJZSRQSBFMD-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.33
Rot. Bonds7

About 1-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine

1-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine (PubChem CID 110986546) has the molecular formula C24H32N6 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine
PubChem CID110986546
Molecular FormulaC24H32N6
Molecular Weight404.56 g/mol
Exact Mass404.27
IUPAC Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine
SMILESC/N=C(\NCCCc1nc2ccccc2[nH]1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H32N6/c1-25-24(26-15-7-12-23-28-21-10-5-6-11-22(21)29-23)27-20-13-16-30(17-14-20)18-19-8-3-2-4-9-19/h2-6,8-11,20H,7,12-18H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyBWYIJZSRQSBFMD-UHFFFAOYSA-N
XLogP3.33
TPSA68.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 110986521
1-[3-(1H-benzimidazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958228
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 110986531
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962939
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958206
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111924542
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 110987479
1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 110986393
1-[3-(benzimidazol-1-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine
CID 110987006
1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide
CID 111324965
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111495487
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110985847

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine (CID 110986546) is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine is C/N=C(\NCCCc1nc2ccccc2[nH]1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine?
The InChIKey is BWYIJZSRQSBFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6/c1-25-24(26-15-7-12-23-28-21-10-5-6-11-22(21)29-23)27-20-13-16-30(17-14-20)18-19-8-3-2-4-9-19/h2-6,8-11,20H,7,12-18H2,1H3,(H,28,29)(H2,25,26,27).
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine?
1-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine has a molecular weight of 404.56 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine is sourced from PubChem (CID 110986546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).