1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine

C21H27N5O2 — CID 111297137

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1nc2ccccc2n1C)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C21H27N5O2/c1-22-21(23-13-20-24-17-8-6-7-9-18(17)26(20)3)25(2)14-15-10-11-16(27-4)12-19(15)28-5/h6-12H,13-14H2,1-5H3,(H,22,23)
InChIKeyNQWUUVTVRNJZBY-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.80
Rot. Bonds6

About 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine

1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine (PubChem CID 111297137) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
PubChem CID111297137
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1nc2ccccc2n1C)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C21H27N5O2/c1-22-21(23-13-20-24-17-8-6-7-9-18(17)26(20)3)25(2)14-15-10-11-16(27-4)12-19(15)28-5/h6-12H,13-14H2,1-5H3,(H,22,23)
InChIKeyNQWUUVTVRNJZBY-UHFFFAOYSA-N
XLogP2.80
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111272567
1-benzyl-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 110951605
1-[(2,4-dimethoxyphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111296056
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297032
1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423450
1-[(2,4-dimethoxyphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 111296037
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111678939
1-[(2,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111296873
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111217547
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296350
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111297182
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111296258

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine (CID 111297137) is 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine is C/N=C(/NCc1nc2ccccc2n1C)N(C)Cc1ccc(OC)cc1OC.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The InChIKey is NQWUUVTVRNJZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-22-21(23-13-20-24-17-8-6-7-9-18(17)26(20)3)25(2)14-15-10-11-16(27-4)12-19(15)28-5/h6-12H,13-14H2,1-5H3,(H,22,23).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine has a molecular weight of 381.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111297137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).