2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide

C23H29ClN2O4S — CID 3330084

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1cc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc(C)c1Cl
InChIInChI=1S/C23H29ClN2O4S/c1-16-11-21(12-17(2)23(16)24)30-14-22(27)26(20-9-10-31(28,29)15-20)13-18-5-7-19(8-6-18)25(3)4/h5-8,11-12,20H,9-10,13-15H2,1-4H3
InChIKeyQBHYQGOVABGHPM-UHFFFAOYSA-N
MW465.02 g/mol
LogP3.62
Rot. Bonds7

About 2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide

2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 3330084) has the molecular formula C23H29ClN2O4S and a molecular weight of 465.02 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID3330084
Molecular FormulaC23H29ClN2O4S
Molecular Weight465.02 g/mol
Exact Mass464.15
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1cc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc(C)c1Cl
InChIInChI=1S/C23H29ClN2O4S/c1-16-11-21(12-17(2)23(16)24)30-14-22(27)26(20-9-10-31(28,29)15-20)13-18-5-7-19(8-6-18)25(3)4/h5-8,11-12,20H,9-10,13-15H2,1-4H3
InChIKeyQBHYQGOVABGHPM-UHFFFAOYSA-N
XLogP3.62
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 3330084) is 2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide is Cc1cc(OCC(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is QBHYQGOVABGHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O4S/c1-16-11-21(12-17(2)23(16)24)30-14-22(27)26(20-9-10-31(28,29)15-20)13-18-5-7-19(8-6-18)25(3)4/h5-8,11-12,20H,9-10,13-15H2,1-4H3.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 465.02 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 3330084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).