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

C21H30N4O — CID 111035049

IUPAC2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/CCCN(C)Cc2ccccc2)cc1
InChIInChI=1S/C21H30N4O/c1-17(2)26-20-12-10-19(11-13-20)24-21(22)23-14-7-15-25(3)16-18-8-5-4-6-9-18/h4-6,8-13,17H,7,14-16H2,1-3H3,(H3,22,23,24)
InChIKeyRIWSICQMUFGDJC-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.72
Rot. Bonds9

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

2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111035049) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111035049
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/CCCN(C)Cc2ccccc2)cc1
InChIInChI=1S/C21H30N4O/c1-17(2)26-20-12-10-19(11-13-20)24-21(22)23-14-7-15-25(3)16-18-8-5-4-6-9-18/h4-6,8-13,17H,7,14-16H2,1-3H3,(H3,22,23,24)
InChIKeyRIWSICQMUFGDJC-UHFFFAOYSA-N
XLogP3.72
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
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'}

Analyze 2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine
CID 111034997
2-[2-[benzyl(methyl)amino]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111078698
2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111074342
1-phenyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 110924654
2-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylphenyl)guanidine
CID 111078721
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
1-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
2-[3-[benzyl(methyl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111034994
2-[3-(2-hydroxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 110018624
2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine
CID 111600358
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111057638
2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111078731

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine (CID 111035049) is 2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine is CC(C)Oc1ccc(N/C(N)=N/CCCN(C)Cc2ccccc2)cc1.
What is the InChIKey of 2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is RIWSICQMUFGDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-17(2)26-20-12-10-19(11-13-20)24-21(22)23-14-7-15-25(3)16-18-8-5-4-6-9-18/h4-6,8-13,17H,7,14-16H2,1-3H3,(H3,22,23,24).
What are the key properties of 2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine?
2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 354.50 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111035049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).