1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine

C20H33N3O4S — CID 111246213

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C20H33N3O4S/c1-4-21-20(23-14-17-10-12-28(24,25)15-17)22-11-9-16-7-8-18(26-5-2)19(13-16)27-6-3/h7-8,13,17H,4-6,9-12,14-15H2,1-3H3,(H2,21,22,23)
InChIKeyNHGXYCCZZBPWIF-UHFFFAOYSA-N
MW411.57 g/mol
LogP2.02
Rot. Bonds10

About 1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine

1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine (PubChem CID 111246213) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine
PubChem CID111246213
Molecular FormulaC20H33N3O4S
Molecular Weight411.57 g/mol
Exact Mass411.22
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C20H33N3O4S/c1-4-21-20(23-14-17-10-12-28(24,25)15-17)22-11-9-16-7-8-18(26-5-2)19(13-16)27-6-3/h7-8,13,17H,4-6,9-12,14-15H2,1-3H3,(H2,21,22,23)
InChIKeyNHGXYCCZZBPWIF-UHFFFAOYSA-N
XLogP2.02
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.02
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'}

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134387
N-cyclopropyl-2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide
CID 111246377
2-(cyclopropylmethyl)-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine
CID 111574071
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277360
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354873
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111245740
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111245875
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111246283
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111246415
2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 111246151
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128616
N-[4-[2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111246249

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine (CID 111246213) is 1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine is CCN/C(=N\CC1CCS(=O)(=O)C1)NCCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine?
The InChIKey is NHGXYCCZZBPWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-4-21-20(23-14-17-10-12-28(24,25)15-17)22-11-9-16-7-8-18(26-5-2)19(13-16)27-6-3/h7-8,13,17H,4-6,9-12,14-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine?
1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine has a molecular weight of 411.57 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111246213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).