1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine

C26H29N5O2 — CID 111879057

IUPAC1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(Cn2cnc3ccccc32)cc1)NCc1ccc(OC)cc1OC
InChIInChI=1S/C26H29N5O2/c1-27-26(29-16-21-12-13-22(32-2)14-25(21)33-3)28-15-19-8-10-20(11-9-19)17-31-18-30-23-6-4-5-7-24(23)31/h4-14,18H,15-17H2,1-3H3,(H2,27,28,29)
InChIKeyYQVTVCMZXCLXAI-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.97
Rot. Bonds8

About 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine

1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111879057) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
PubChem CID111879057
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(Cn2cnc3ccccc32)cc1)NCc1ccc(OC)cc1OC
InChIInChI=1S/C26H29N5O2/c1-27-26(29-16-21-12-13-22(32-2)14-25(21)33-3)28-15-19-8-10-20(11-9-19)17-31-18-30-23-6-4-5-7-24(23)31/h4-14,18H,15-17H2,1-3H3,(H2,27,28,29)
InChIKeyYQVTVCMZXCLXAI-UHFFFAOYSA-N
XLogP3.97
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.97
H-Bond Donors ≤ 52
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-chlorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111131879
1-[(4-bromophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875730
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111612008
tert-butyl N-[2-[[N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884459
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629431
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111595776
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110957833
3-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 48962776
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111878263
1-[(2,5-dimethoxyphenyl)methyl]benzimidazole
CID 139217669
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111878568
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111878569

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine (CID 111879057) is 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(Cn2cnc3ccccc32)cc1)NCc1ccc(OC)cc1OC.
What is the InChIKey of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is YQVTVCMZXCLXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-27-26(29-16-21-12-13-22(32-2)14-25(21)33-3)28-15-19-8-10-20(11-9-19)17-31-18-30-23-6-4-5-7-24(23)31/h4-14,18H,15-17H2,1-3H3,(H2,27,28,29).
What are the key properties of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine?
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 443.55 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111879057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).