1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-4-methylpentyl]-3-ethylguanidine

C21H38N4O2 — CID 111214011

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-4-methylpentyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(CC(C)C)N(C)C)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H38N4O2/c1-8-22-21(24-15-18(25(4)5)13-16(2)3)23-12-11-17-9-10-19(26-6)20(14-17)27-7/h9-10,14,16,18H,8,11-13,15H2,1-7H3,(H2,22,23,24)
InChIKeySFTRTKQNPJYCQH-UHFFFAOYSA-N
MW378.56 g/mol
LogP2.78
Rot. Bonds11

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-4-methylpentyl]-3-ethylguanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-4-methylpentyl]-3-ethylguanidine (PubChem CID 111214011) has the molecular formula C21H38N4O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-4-methylpentyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-4-methylpentyl]-3-ethylguanidine
PubChem CID111214011
Molecular FormulaC21H38N4O2
Molecular Weight378.56 g/mol
Exact Mass378.30
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-4-methylpentyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(CC(C)C)N(C)C)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H38N4O2/c1-8-22-21(24-15-18(25(4)5)13-16(2)3)23-12-11-17-9-10-19(26-6)20(14-17)27-7/h9-10,14,16,18H,8,11-13,15H2,1-7H3,(H2,22,23,24)
InChIKeySFTRTKQNPJYCQH-UHFFFAOYSA-N
XLogP2.78
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-4-methylpentyl]-3-ethylguanidine 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-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine
CID 111213295
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978228
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111213812
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111213146
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111757204
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170026
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111213416
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111213393
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111215044
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine
CID 111379462
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111213165

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-4-methylpentyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-4-methylpentyl]-3-ethylguanidine (CID 111214011) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-4-methylpentyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-4-methylpentyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-4-methylpentyl]-3-ethylguanidine is CCN/C(=N\CC(CC(C)C)N(C)C)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-4-methylpentyl]-3-ethylguanidine?
The InChIKey is SFTRTKQNPJYCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2/c1-8-22-21(24-15-18(25(4)5)13-16(2)3)23-12-11-17-9-10-19(26-6)20(14-17)27-7/h9-10,14,16,18H,8,11-13,15H2,1-7H3,(H2,22,23,24).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-4-methylpentyl]-3-ethylguanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-4-methylpentyl]-3-ethylguanidine has a molecular weight of 378.56 g/mol, XLogP of 2.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-4-methylpentyl]-3-ethylguanidine is sourced from PubChem (CID 111214011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).