1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine

C19H33N5 — CID 111047218

IUPAC1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCC(C)CCN/C(N)=N/Cc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C19H33N5/c1-16(2)8-9-21-19(20)22-14-17-4-6-18(7-5-17)15-24-12-10-23(3)11-13-24/h4-7,16H,8-15H2,1-3H3,(H3,20,21,22)
InChIKeyGDKKZDASIJSKFH-UHFFFAOYSA-N
MW331.51 g/mol
LogP1.88
Rot. Bonds7

About 1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine

1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111047218) has the molecular formula C19H33N5 and a molecular weight of 331.51 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111047218
Molecular FormulaC19H33N5
Molecular Weight331.51 g/mol
Exact Mass331.27
IUPAC Name1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCC(C)CCN/C(N)=N/Cc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C19H33N5/c1-16(2)8-9-21-19(20)22-14-17-4-6-18(7-5-17)15-24-12-10-23(3)11-13-24/h4-7,16H,8-15H2,1-3H3,(H3,20,21,22)
InChIKeyGDKKZDASIJSKFH-UHFFFAOYSA-N
XLogP1.88
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 51.88
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'}

Analyze 1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]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-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111047309
2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111022749
2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111047289
1-cyclopropyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 110915054
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111087115
2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111036355
2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111084836
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111805373
1-(3,5-dimethylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047229
2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1-(3-methylbutyl)guanidine
CID 111069378
2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111033514
1-butyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036349

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine (CID 111047218) is 1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine is CC(C)CCN/C(N)=N/Cc1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of 1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is GDKKZDASIJSKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5/c1-16(2)8-9-21-19(20)22-14-17-4-6-18(7-5-17)15-24-12-10-23(3)11-13-24/h4-7,16H,8-15H2,1-3H3,(H3,20,21,22).
What are the key properties of 1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine?
1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 331.51 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111047218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).