2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

C19H29ClN4O3S — CID 111142797

IUPAC2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\CC(c1ccc(Cl)cc1)N1CCOCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H29ClN4O3S/c1-2-21-19(23-17-7-12-28(25,26)14-17)22-13-18(24-8-10-27-11-9-24)15-3-5-16(20)6-4-15/h3-6,17-18H,2,7-14H2,1H3,(H2,21,22,23)
InChIKeyFSNYNJWKOFWNFM-UHFFFAOYSA-N
MW428.99 g/mol
LogP1.46
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine

2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (PubChem CID 111142797) has the molecular formula C19H29ClN4O3S and a molecular weight of 428.99 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
PubChem CID111142797
Molecular FormulaC19H29ClN4O3S
Molecular Weight428.99 g/mol
Exact Mass428.16
IUPAC Name2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\CC(c1ccc(Cl)cc1)N1CCOCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C19H29ClN4O3S/c1-2-21-19(23-17-7-12-28(25,26)14-17)22-13-18(24-8-10-27-11-9-24)15-3-5-16(20)6-4-15/h3-6,17-18H,2,7-14H2,1H3,(H2,21,22,23)
InChIKeyFSNYNJWKOFWNFM-UHFFFAOYSA-N
XLogP1.46
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 51.46
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-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143681
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111142106
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988225
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111966065
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111141626
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111140776
1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 110989433
1-cyclopropyl-3-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 110988168
2-[2-(4-chlorophenoxy)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111510743
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980663
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111142580
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111140409

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine (CID 111142797) is 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is CCN/C(=N\CC(c1ccc(Cl)cc1)N1CCOCC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
The InChIKey is FSNYNJWKOFWNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O3S/c1-2-21-19(23-17-7-12-28(25,26)14-17)22-13-18(24-8-10-27-11-9-24)15-3-5-16(20)6-4-15/h3-6,17-18H,2,7-14H2,1H3,(H2,21,22,23).
What are the key properties of 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine?
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine has a molecular weight of 428.99 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine is sourced from PubChem (CID 111142797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).