1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine

C19H31N5O — CID 111937575

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCN1CCN(C(C)=O)CC1)NCc1ccc(C)cc1C
InChIInChI=1S/C19H31N5O/c1-15-5-6-18(16(2)13-15)14-22-19(20-4)21-7-8-23-9-11-24(12-10-23)17(3)25/h5-6,13H,7-12,14H2,1-4H3,(H2,20,21,22)
InChIKeyWBVCDTQWKNDUPS-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.13
Rot. Bonds5

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine (PubChem CID 111937575) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
PubChem CID111937575
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCN1CCN(C(C)=O)CC1)NCc1ccc(C)cc1C
InChIInChI=1S/C19H31N5O/c1-15-5-6-18(16(2)13-15)14-22-19(20-4)21-7-8-23-9-11-24(12-10-23)17(3)25/h5-6,13H,7-12,14H2,1-4H3,(H2,20,21,22)
InChIKeyWBVCDTQWKNDUPS-UHFFFAOYSA-N
XLogP1.13
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.13
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-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine 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-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111938119
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine
CID 111937577
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846496
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 75420879
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111938023
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111865043
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377967
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250630
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344413
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111363030
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530980
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111937740

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine (CID 111937575) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine is C/N=C(\NCCN1CCN(C(C)=O)CC1)NCc1ccc(C)cc1C.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine?
The InChIKey is WBVCDTQWKNDUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O/c1-15-5-6-18(16(2)13-15)14-22-19(20-4)21-7-8-23-9-11-24(12-10-23)17(3)25/h5-6,13H,7-12,14H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine has a molecular weight of 345.49 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111937575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).