1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

C20H30N4OS — CID 111940927

IUPAC1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESCCN(CC)CCOc1ccc(CN/C(=N/C)NCc2ccsc2)cc1
InChIInChI=1S/C20H30N4OS/c1-4-24(5-2)11-12-25-19-8-6-17(7-9-19)14-22-20(21-3)23-15-18-10-13-26-16-18/h6-10,13,16H,4-5,11-12,14-15H2,1-3H3,(H2,21,22,23)
InChIKeyBPLKAEWWHFUZLX-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.33
Rot. Bonds10

About 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111940927) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111940927
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESCCN(CC)CCOc1ccc(CN/C(=N/C)NCc2ccsc2)cc1
InChIInChI=1S/C20H30N4OS/c1-4-24(5-2)11-12-25-19-8-6-17(7-9-19)14-22-20(21-3)23-15-18-10-13-26-16-18/h6-10,13,16H,4-5,11-12,14-15H2,1-3H3,(H2,21,22,23)
InChIKeyBPLKAEWWHFUZLX-UHFFFAOYSA-N
XLogP3.33
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.33
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'}

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Related Compounds

1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979949
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345179
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973477
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111181367
1-[4-(diethylamino)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111938912
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111277062
1-cyclopentyl-3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110989912
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405803
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941143
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109432293
N,N-diethyl-4-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111940325
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111938865

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (CID 111940927) is 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is CCN(CC)CCOc1ccc(CN/C(=N/C)NCc2ccsc2)cc1.
What is the InChIKey of 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is BPLKAEWWHFUZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-4-24(5-2)11-12-25-19-8-6-17(7-9-19)14-22-20(21-3)23-15-18-10-13-26-16-18/h6-10,13,16H,4-5,11-12,14-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 374.55 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111940927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).