1-benzyl-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

C21H27N5 — CID 110951556

IUPAC1-benzyl-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)N(C)Cc1ccccc1
InChIInChI=1S/C21H27N5/c1-17-24-19-12-7-8-13-20(19)26(17)15-9-14-23-21(22-2)25(3)16-18-10-5-4-6-11-18/h4-8,10-13H,9,14-16H2,1-3H3,(H,22,23)
InChIKeyILLUMOPFGJLBAL-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.44
Rot. Bonds6

About 1-benzyl-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

1-benzyl-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 110951556) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-benzyl-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-benzyl-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
PubChem CID110951556
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name1-benzyl-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)N(C)Cc1ccccc1
InChIInChI=1S/C21H27N5/c1-17-24-19-12-7-8-13-20(19)26(17)15-9-14-23-21(22-2)25(3)16-18-10-5-4-6-11-18/h4-8,10-13H,9,14-16H2,1-3H3,(H,22,23)
InChIKeyILLUMOPFGJLBAL-UHFFFAOYSA-N
XLogP3.44
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
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-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111307979
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352692
1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382396
1,2-dimethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-pent-4-enylguanidine
CID 109497663
1-benzyl-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 110951605
1-(3-benzylsulfonylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111353229
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide
CID 111353072
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111353071
1-[4-(diethylamino)butyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352325
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353134
N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670201

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The IUPAC name of 1-benzyl-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 110951556) is 1-benzyl-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-benzyl-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-benzyl-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is C/N=C(/NCCCn1c(C)nc2ccccc21)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The InChIKey is ILLUMOPFGJLBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5/c1-17-24-19-12-7-8-13-20(19)26(17)15-9-14-23-21(22-2)25(3)16-18-10-5-4-6-11-18/h4-8,10-13H,9,14-16H2,1-3H3,(H,22,23).
What are the key properties of 1-benzyl-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
1-benzyl-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 349.48 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 110951556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).