1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine

C17H27N5 — CID 111943417

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
SMILESC/N=C(\NCCCC(C)C)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C17H27N5/c1-13(2)7-6-11-19-17(18-3)20-12-10-16-21-14-8-4-5-9-15(14)22-16/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,21,22)(H2,18,19,20)
InChIKeyAOFOSAOTIHUHKS-UHFFFAOYSA-N
MW301.44 g/mol
LogP2.71
Rot. Bonds7

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine

1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine (PubChem CID 111943417) has the molecular formula C17H27N5 and a molecular weight of 301.44 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
PubChem CID111943417
Molecular FormulaC17H27N5
Molecular Weight301.44 g/mol
Exact Mass301.23
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
SMILESC/N=C(\NCCCC(C)C)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C17H27N5/c1-13(2)7-6-11-19-17(18-3)20-12-10-16-21-14-8-4-5-9-15(14)22-16/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,21,22)(H2,18,19,20)
InChIKeyAOFOSAOTIHUHKS-UHFFFAOYSA-N
XLogP2.71
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134715
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111123901
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134105
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342565
tert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887055
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111882950
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978308
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111390030
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111621760
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266411
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide
CID 111576246
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111130716

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine (CID 111943417) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine is C/N=C(\NCCCC(C)C)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine?
The InChIKey is AOFOSAOTIHUHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5/c1-13(2)7-6-11-19-17(18-3)20-12-10-16-21-14-8-4-5-9-15(14)22-16/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,21,22)(H2,18,19,20).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine?
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine has a molecular weight of 301.44 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine is sourced from PubChem (CID 111943417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).