1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine

C19H25N3O — CID 110954948

IUPAC1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(OC(C)C)cc1
InChIInChI=1S/C19H25N3O/c1-15(2)23-18-11-9-17(10-12-18)14-22-19(20-3)21-13-16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H2,20,21,22)
InChIKeyGLWHXMXTLVDUCI-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.34
Rot. Bonds6

About 1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine

1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine (PubChem CID 110954948) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
PubChem CID110954948
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(OC(C)C)cc1
InChIInChI=1S/C19H25N3O/c1-15(2)23-18-11-9-17(10-12-18)14-22-19(20-3)21-13-16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H2,20,21,22)
InChIKeyGLWHXMXTLVDUCI-UHFFFAOYSA-N
XLogP3.34
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111249337
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111264771
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111346130
1-(3-butoxypropyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111238965
1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111943883
1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110953592
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111909446
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111213322
2-methyl-1-[(4-propan-2-yloxyphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702651
2-methyl-1-[(2-methylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111360583
1-benzyl-2-methyl-3-(naphthalen-2-ylmethyl)guanidine
CID 110952320
(2R)-2-phenoxy-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 93234508

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine?
The IUPAC name of 1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine (CID 110954948) is 1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine?
The canonical SMILES for 1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine is C/N=C(\NCc1ccccc1)NCc1ccc(OC(C)C)cc1.
What is the InChIKey of 1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine?
The InChIKey is GLWHXMXTLVDUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-15(2)23-18-11-9-17(10-12-18)14-22-19(20-3)21-13-16-7-5-4-6-8-16/h4-12,15H,13-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine?
1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine has a molecular weight of 311.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine is sourced from PubChem (CID 110954948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).