2-[(1-methylbenzimidazol-2-yl)methyl]-1-octylguanidine

C18H29N5 — CID 111033392

IUPAC2-[(1-methylbenzimidazol-2-yl)methyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/Cc1nc2ccccc2n1C
InChIInChI=1S/C18H29N5/c1-3-4-5-6-7-10-13-20-18(19)21-14-17-22-15-11-8-9-12-16(15)23(17)2/h8-9,11-12H,3-7,10,13-14H2,1-2H3,(H3,19,20,21)
InChIKeyUJXTZJXLRQKRRP-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.34
Rot. Bonds9

About 2-[(1-methylbenzimidazol-2-yl)methyl]-1-octylguanidine

2-[(1-methylbenzimidazol-2-yl)methyl]-1-octylguanidine (PubChem CID 111033392) has the molecular formula C18H29N5 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-[(1-methylbenzimidazol-2-yl)methyl]-1-octylguanidine.

Molecular Properties

Compound Name2-[(1-methylbenzimidazol-2-yl)methyl]-1-octylguanidine
PubChem CID111033392
Molecular FormulaC18H29N5
Molecular Weight315.46 g/mol
Exact Mass315.24
IUPAC Name2-[(1-methylbenzimidazol-2-yl)methyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/Cc1nc2ccccc2n1C
InChIInChI=1S/C18H29N5/c1-3-4-5-6-7-10-13-20-18(19)21-14-17-22-15-11-8-9-12-16(15)23(17)2/h8-9,11-12H,3-7,10,13-14H2,1-2H3,(H3,19,20,21)
InChIKeyUJXTZJXLRQKRRP-UHFFFAOYSA-N
XLogP3.34
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
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-tert-butyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111033394
1-octyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111065997
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629253
1-hexyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111031643
1-butyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111030936
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199378
N-[3-(1-methylbenzimidazol-2-yl)propyl]hexanamide
CID 56792616
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111418001
1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111077305
1-hexyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111818024
1-octyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023328
N-[3-(1-heptylbenzimidazol-2-yl)propyl]cyclopropanecarboxamide
CID 16981619

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylbenzimidazol-2-yl)methyl]-1-octylguanidine?
The IUPAC name of 2-[(1-methylbenzimidazol-2-yl)methyl]-1-octylguanidine (CID 111033392) is 2-[(1-methylbenzimidazol-2-yl)methyl]-1-octylguanidine.
What is the SMILES notation for 2-[(1-methylbenzimidazol-2-yl)methyl]-1-octylguanidine?
The canonical SMILES for 2-[(1-methylbenzimidazol-2-yl)methyl]-1-octylguanidine is CCCCCCCCN/C(N)=N/Cc1nc2ccccc2n1C.
What is the InChIKey of 2-[(1-methylbenzimidazol-2-yl)methyl]-1-octylguanidine?
The InChIKey is UJXTZJXLRQKRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5/c1-3-4-5-6-7-10-13-20-18(19)21-14-17-22-15-11-8-9-12-16(15)23(17)2/h8-9,11-12H,3-7,10,13-14H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[(1-methylbenzimidazol-2-yl)methyl]-1-octylguanidine?
2-[(1-methylbenzimidazol-2-yl)methyl]-1-octylguanidine has a molecular weight of 315.46 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylbenzimidazol-2-yl)methyl]-1-octylguanidine is sourced from PubChem (CID 111033392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).