2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine

C21H27N5 — CID 111172801

IUPAC2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(/NCc1nc2ccccc2n1C)NC(C)CCc1ccccc1
InChIInChI=1S/C21H27N5/c1-16(13-14-17-9-5-4-6-10-17)24-21(22-2)23-15-20-25-18-11-7-8-12-19(18)26(20)3/h4-12,16H,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyOEHHBWDJNMROAV-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.26
Rot. Bonds6

About 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine

2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine (PubChem CID 111172801) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine
PubChem CID111172801
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(/NCc1nc2ccccc2n1C)NC(C)CCc1ccccc1
InChIInChI=1S/C21H27N5/c1-16(13-14-17-9-5-4-6-10-17)24-21(22-2)23-15-20-25-18-11-7-8-12-19(18)26(20)3/h4-12,16H,13-15H2,1-3H3,(H2,22,23,24)
InChIKeyOEHHBWDJNMROAV-UHFFFAOYSA-N
XLogP3.26
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 110954297
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360546
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227832
2-methyl-1-(4-phenylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111172878
2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111772758
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111217547
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111248391
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172280
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006200
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952181
1-benzyl-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 110951605
1-(3-methoxypropyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 110975947

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine?
The IUPAC name of 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine (CID 111172801) is 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine?
The canonical SMILES for 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine is C/N=C(/NCc1nc2ccccc2n1C)NC(C)CCc1ccccc1.
What is the InChIKey of 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine?
The InChIKey is OEHHBWDJNMROAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5/c1-16(13-14-17-9-5-4-6-10-17)24-21(22-2)23-15-20-25-18-11-7-8-12-19(18)26(20)3/h4-12,16H,13-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine?
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine has a molecular weight of 349.48 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine is sourced from PubChem (CID 111172801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).