1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

C22H34N4O2S — CID 111897391

IUPAC1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN(CC)CCOc1ccc(CN/C(=N/C)NCc2ccc(C)s2)cc1OC
InChIInChI=1S/C22H34N4O2S/c1-6-26(7-2)12-13-28-20-11-9-18(14-21(20)27-5)15-24-22(23-4)25-16-19-10-8-17(3)29-19/h8-11,14H,6-7,12-13,15-16H2,1-5H3,(H2,23,24,25)
InChIKeyUVALZJICHPHXQS-UHFFFAOYSA-N
MW418.61 g/mol
LogP3.65
Rot. Bonds11

About 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111897391) has the molecular formula C22H34N4O2S and a molecular weight of 418.61 g/mol. Its IUPAC name is 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111897391
Molecular FormulaC22H34N4O2S
Molecular Weight418.61 g/mol
Exact Mass418.24
IUPAC Name1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN(CC)CCOc1ccc(CN/C(=N/C)NCc2ccc(C)s2)cc1OC
InChIInChI=1S/C22H34N4O2S/c1-6-26(7-2)12-13-28-20-11-9-18(14-21(20)27-5)15-24-22(23-4)25-16-19-10-8-17(3)29-19/h8-11,14H,6-7,12-13,15-16H2,1-5H3,(H2,23,24,25)
InChIKeyUVALZJICHPHXQS-UHFFFAOYSA-N
XLogP3.65
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-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

1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898021
1-(cyclopropylmethyl)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111867427
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875984
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methylguanidine
CID 111594941
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110997867
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707429
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136697
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111261614
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111259711
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899298
1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 110952136
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897862

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111897391) is 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is CCN(CC)CCOc1ccc(CN/C(=N/C)NCc2ccc(C)s2)cc1OC.
What is the InChIKey of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is UVALZJICHPHXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S/c1-6-26(7-2)12-13-28-20-11-9-18(14-21(20)27-5)15-24-22(23-4)25-16-19-10-8-17(3)29-19/h8-11,14H,6-7,12-13,15-16H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 418.61 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111897391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).