1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

C20H30N4OS — CID 111939983

IUPAC1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESCCN(CC)C(CN/C(=N/C)NCc1ccsc1)c1cccc(OC)c1
InChIInChI=1S/C20H30N4OS/c1-5-24(6-2)19(17-8-7-9-18(12-17)25-4)14-23-20(21-3)22-13-16-10-11-26-15-16/h7-12,15,19H,5-6,13-14H2,1-4H3,(H2,21,22,23)
InChIKeySNYJZUOBMSIXGR-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.50
Rot. Bonds9

About 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111939983) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111939983
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESCCN(CC)C(CN/C(=N/C)NCc1ccsc1)c1cccc(OC)c1
InChIInChI=1S/C20H30N4OS/c1-5-24(6-2)19(17-8-7-9-18(12-17)25-4)14-23-20(21-3)22-13-16-10-11-26-15-16/h7-12,15,19H,5-6,13-14H2,1-4H3,(H2,21,22,23)
InChIKeySNYJZUOBMSIXGR-UHFFFAOYSA-N
XLogP3.50
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.50
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-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942362
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111346800
1-butan-2-yl-3-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 110945830
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244979
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377882
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962191
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111010947
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111181367
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111875760
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111037543
2-methyl-1-(2-phenoxybutyl)-3-(thiophen-3-ylmethyl)guanidine
CID 111560698
1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111010736

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (CID 111939983) is 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is CCN(CC)C(CN/C(=N/C)NCc1ccsc1)c1cccc(OC)c1.
What is the InChIKey of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is SNYJZUOBMSIXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-5-24(6-2)19(17-8-7-9-18(12-17)25-4)14-23-20(21-3)22-13-16-10-11-26-15-16/h7-12,15,19H,5-6,13-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 374.55 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111939983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).