2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C18H27ClN2O4S — CID 60507014

IUPAC2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN(C)CCCOc1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H27ClN2O4S/c1-3-21(16-8-11-26(23,24)14-16)18(22)13-20(2)9-5-10-25-17-7-4-6-15(19)12-17/h4,6-7,12,16H,3,5,8-11,13-14H2,1-2H3
InChIKeyLTSIZGVMSBLRRZ-UHFFFAOYSA-N
MW402.94 g/mol
LogP2.08
Rot. Bonds9

About 2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 60507014) has the molecular formula C18H27ClN2O4S and a molecular weight of 402.94 g/mol. Its IUPAC name is 2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID60507014
Molecular FormulaC18H27ClN2O4S
Molecular Weight402.94 g/mol
Exact Mass402.14
IUPAC Name2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN(C)CCCOc1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H27ClN2O4S/c1-3-21(16-8-11-26(23,24)14-16)18(22)13-20(2)9-5-10-25-17-7-4-6-15(19)12-17/h4,6-7,12,16H,3,5,8-11,13-14H2,1-2H3
InChIKeyLTSIZGVMSBLRRZ-UHFFFAOYSA-N
XLogP2.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.94
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(3-methoxyphenyl)methyl-methylamino]acetamide
CID 26509961
2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003501
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[ethyl(methyl)amino]acetamide
CID 60516837
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-chlorobenzoate
CID 55320016
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxybenzamide
CID 7514041
N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950152
3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113127233
2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7259860
1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94173435
(3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 97085930
2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7818841

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 60507014) is 2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CN(C)CCCOc1cccc(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is LTSIZGVMSBLRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O4S/c1-3-21(16-8-11-26(23,24)14-16)18(22)13-20(2)9-5-10-25-17-7-4-6-15(19)12-17/h4,6-7,12,16H,3,5,8-11,13-14H2,1-2H3.
What are the key properties of 2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 402.94 g/mol, XLogP of 2.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 60507014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).