1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine

C22H38N4O2 — CID 111859859

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CC2CCN(CCC(C)C)CC2)cc1OC
InChIInChI=1S/C22H38N4O2/c1-17(2)8-12-26-13-9-19(10-14-26)16-25-22(23)24-11-7-18-5-6-20(27-3)21(15-18)28-4/h5-6,15,17,19H,7-14,16H2,1-4H3,(H3,23,24,25)
InChIKeySIXBPXRYHHZSJP-UHFFFAOYSA-N
MW390.57 g/mol
LogP2.91
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111859859) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine
PubChem CID111859859
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CC2CCN(CCC(C)C)CC2)cc1OC
InChIInChI=1S/C22H38N4O2/c1-17(2)8-12-26-13-9-19(10-14-26)16-25-22(23)24-11-7-18-5-6-20(27-3)21(15-18)28-4/h5-6,15,17,19H,7-14,16H2,1-4H3,(H3,23,24,25)
InChIKeySIXBPXRYHHZSJP-UHFFFAOYSA-N
XLogP2.91
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 52.91
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-[[1-(3-methylbutyl)piperidin-4-yl]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-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111025158
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065423
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpiperidin-3-yl)methyl]guanidine
CID 111084259
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111084683
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111056848
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111213902
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111025162
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059760
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111070331
2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine
CID 111858324
2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111816678
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111809637

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine (CID 111859859) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine is COc1ccc(CCN/C(N)=N/CC2CCN(CCC(C)C)CC2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is SIXBPXRYHHZSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-17(2)8-12-26-13-9-19(10-14-26)16-25-22(23)24-11-7-18-5-6-20(27-3)21(15-18)28-4/h5-6,15,17,19H,7-14,16H2,1-4H3,(H3,23,24,25).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 390.57 g/mol, XLogP of 2.91, 10 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-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111859859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).