N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine

C17H26N2O3S — CID 46398585

IUPACN-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(C(CNC2CCS(=O)(=O)C2)N2CCCC2)cc1
InChIInChI=1S/C17H26N2O3S/c1-22-16-6-4-14(5-7-16)17(19-9-2-3-10-19)12-18-15-8-11-23(20,21)13-15/h4-7,15,17-18H,2-3,8-13H2,1H3
InChIKeyXOGBJUAIHYRMBL-UHFFFAOYSA-N
MW338.47 g/mol
LogP1.61
Rot. Bonds6

About N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine

N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine (PubChem CID 46398585) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
PubChem CID46398585
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC NameN-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(C(CNC2CCS(=O)(=O)C2)N2CCCC2)cc1
InChIInChI=1S/C17H26N2O3S/c1-22-16-6-4-14(5-7-16)17(19-9-2-3-10-19)12-18-15-8-11-23(20,21)13-15/h4-7,15,17-18H,2-3,8-13H2,1H3
InChIKeyXOGBJUAIHYRMBL-UHFFFAOYSA-N
XLogP1.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 129367897
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)-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111140571
(3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
CID 21005992
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111142106
N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 34954942
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154
methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate
CID 51161556
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 40860018
3-amino-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]butanamide
CID 119829578
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methoxyphenyl)ethanamine
CID 43581263
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,2-dimethylpropanamide
CID 51173094

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine (CID 46398585) is N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine is COc1ccc(C(CNC2CCS(=O)(=O)C2)N2CCCC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is XOGBJUAIHYRMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-22-16-6-4-14(5-7-16)17(19-9-2-3-10-19)12-18-15-8-11-23(20,21)13-15/h4-7,15,17-18H,2-3,8-13H2,1H3.
What are the key properties of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine?
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 338.47 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 46398585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).