1-(3-methylphenyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine

C22H31N5 — CID 111058951

IUPAC1-(3-methylphenyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine
SMILESCc1cccc(N/C(N)=N/CCCN2CCN(C)CC2c2ccccc2)c1
InChIInChI=1S/C22H31N5/c1-18-8-6-11-20(16-18)25-22(23)24-12-7-13-27-15-14-26(2)17-21(27)19-9-4-3-5-10-19/h3-6,8-11,16,21H,7,12-15,17H2,1-2H3,(H3,23,24,25)
InChIKeyZMIXDAHLQGFQGH-UHFFFAOYSA-N
MW365.53 g/mol
LogP3.10
Rot. Bonds6

About 1-(3-methylphenyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine

1-(3-methylphenyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 111058951) has the molecular formula C22H31N5 and a molecular weight of 365.53 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID111058951
Molecular FormulaC22H31N5
Molecular Weight365.53 g/mol
Exact Mass365.26
IUPAC Name1-(3-methylphenyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine
SMILESCc1cccc(N/C(N)=N/CCCN2CCN(C)CC2c2ccccc2)c1
InChIInChI=1S/C22H31N5/c1-18-8-6-11-20(16-18)25-22(23)24-12-7-13-27-15-14-26(2)17-21(27)19-9-4-3-5-10-19/h3-6,8-11,16,21H,7,12-15,17H2,1-2H3,(H3,23,24,25)
InChIKeyZMIXDAHLQGFQGH-UHFFFAOYSA-N
XLogP3.10
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 53.10
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 1-(3-methylphenyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]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

1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085378
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111059106
1-(3-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061905
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
2-(3-cyclopentylpropyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111062736
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
3-(4-methyl-2-phenylpiperazin-1-yl)propan-1-ol
CID 43393739
1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111059830
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
1-(3-chlorophenyl)-3-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]urea
CID 43063800
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
5-(4-methyl-2-phenylpiperazin-1-yl)pentan-1-ol
CID 62227844

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-(3-methylphenyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine (CID 111058951) is 1-(3-methylphenyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(3-methylphenyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-(3-methylphenyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine is Cc1cccc(N/C(N)=N/CCCN2CCN(C)CC2c2ccccc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is ZMIXDAHLQGFQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5/c1-18-8-6-11-20(16-18)25-22(23)24-12-7-13-27-15-14-26(2)17-21(27)19-9-4-3-5-10-19/h3-6,8-11,16,21H,7,12-15,17H2,1-2H3,(H3,23,24,25).
What are the key properties of 1-(3-methylphenyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine?
1-(3-methylphenyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 365.53 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111058951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).