1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine

C20H29N3O2S — CID 111245627

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C20H29N3O2S/c1-4-21-20(23-15-17-8-7-13-26-17)22-12-11-16-9-10-18(24-5-2)19(14-16)25-6-3/h7-10,13-14H,4-6,11-12,15H2,1-3H3,(H2,21,22,23)
InChIKeyPYMBRPCAKMCTPP-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.84
Rot. Bonds10

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111245627) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111245627
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C20H29N3O2S/c1-4-21-20(23-15-17-8-7-13-26-17)22-12-11-16-9-10-18(24-5-2)19(14-16)25-6-3/h7-10,13-14H,4-6,11-12,15H2,1-3H3,(H2,21,22,23)
InChIKeyPYMBRPCAKMCTPP-UHFFFAOYSA-N
XLogP3.84
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.84
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-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111245595
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111258739
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257486
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111513307
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258968
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111245564
N-ethyl-2-[4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111351075
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111213336
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111245969
2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111837134
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide
CID 111245832

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine (CID 111245627) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccs1)NCCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is PYMBRPCAKMCTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-4-21-20(23-15-17-8-7-13-26-17)22-12-11-16-9-10-18(24-5-2)19(14-16)25-6-3/h7-10,13-14H,4-6,11-12,15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 375.54 g/mol, XLogP of 3.84, 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-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111245627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).