1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine

C21H37N5 — CID 111649166

IUPAC1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)NCCc1cc(C)cc(C)c1
InChIInChI=1S/C21H37N5/c1-6-22-21(23-8-7-20-14-17(2)13-18(3)15-20)24-16-19(4)26-11-9-25(5)10-12-26/h13-15,19H,6-12,16H2,1-5H3,(H2,22,23,24)
InChIKeyKHZRADSSJYVUBN-UHFFFAOYSA-N
MW359.56 g/mol
LogP2.04
Rot. Bonds7

About 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine

1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine (PubChem CID 111649166) has the molecular formula C21H37N5 and a molecular weight of 359.56 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
PubChem CID111649166
Molecular FormulaC21H37N5
Molecular Weight359.56 g/mol
Exact Mass359.30
IUPAC Name1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)N1CCN(C)CC1)NCCc1cc(C)cc(C)c1
InChIInChI=1S/C21H37N5/c1-6-22-21(23-8-7-20-14-17(2)13-18(3)15-20)24-16-19(4)26-11-9-25(5)10-12-26/h13-15,19H,6-12,16H2,1-5H3,(H2,22,23,24)
InChIKeyKHZRADSSJYVUBN-UHFFFAOYSA-N
XLogP2.04
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 52.04
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-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-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-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295220
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111198488
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021774
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471232
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135005
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111649686
1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111221905
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111649685
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688484
1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111238743
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111699653
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111213416

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine (CID 111649166) is 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\CC(C)N1CCN(C)CC1)NCCc1cc(C)cc(C)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
The InChIKey is KHZRADSSJYVUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5/c1-6-22-21(23-8-7-20-14-17(2)13-18(3)15-20)24-16-19(4)26-11-9-25(5)10-12-26/h13-15,19H,6-12,16H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine?
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine has a molecular weight of 359.56 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111649166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).