1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

C17H28N4O3S — CID 111142103

IUPAC1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCC(c1ccc(OC)cc1)N(C)C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H28N4O3S/c1-18-17(20-14-9-10-25(22,23)12-14)19-11-16(21(2)3)13-5-7-15(24-4)8-6-13/h5-8,14,16H,9-12H2,1-4H3,(H2,18,19,20)
InChIKeyRPUKNVLSAPDJFC-UHFFFAOYSA-N
MW368.50 g/mol
LogP0.65
Rot. Bonds6

About 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (PubChem CID 111142103) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
PubChem CID111142103
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCC(c1ccc(OC)cc1)N(C)C)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H28N4O3S/c1-18-17(20-14-9-10-25(22,23)12-14)19-11-16(21(2)3)13-5-7-15(24-4)8-6-13/h5-8,14,16H,9-12H2,1-4H3,(H2,18,19,20)
InChIKeyRPUKNVLSAPDJFC-UHFFFAOYSA-N
XLogP0.65
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 50.65
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

1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111142960
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111255833
1-[2-(diethylamino)-2-phenylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111142121
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111142081
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111792358
1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111142075
2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111140525
1-(1,1-dioxothiolan-3-yl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111141938
1-(1,1-dioxothiolan-3-yl)-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylguanidine
CID 111143680
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111141816
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179722
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111501917

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (CID 111142103) is 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is C/N=C(\NCC(c1ccc(OC)cc1)N(C)C)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The InChIKey is RPUKNVLSAPDJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-18-17(20-14-9-10-25(22,23)12-14)19-11-16(21(2)3)13-5-7-15(24-4)8-6-13/h5-8,14,16H,9-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine has a molecular weight of 368.50 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is sourced from PubChem (CID 111142103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).