[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

C20H23ClN2O3S — CID 9200582

IUPAC[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)N(C)Cc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C20H23ClN2O3S/c1-22(2)15-7-5-14(6-8-15)12-23(3)19(24)13-26-20(25)17-11-16(27-4)9-10-18(17)21/h5-11H,12-13H2,1-4H3
InChIKeyCVZHEUPGTZUSDQ-UHFFFAOYSA-N
MW406.94 g/mol
LogP3.94
Rot. Bonds7

About [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 9200582) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID9200582
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)N(C)Cc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C20H23ClN2O3S/c1-22(2)15-7-5-14(6-8-15)12-23(3)19(24)13-26-20(25)17-11-16(27-4)9-10-18(17)21/h5-11H,12-13H2,1-4H3
InChIKeyCVZHEUPGTZUSDQ-UHFFFAOYSA-N
XLogP3.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.94
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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Related Compounds

[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 55372413
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2389590
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286288
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200721
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 9343215
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644632
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7768987
2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504869
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8567754
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807876
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845193
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9343700

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (CID 9200582) is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)OCC(=O)N(C)Cc2ccc(N(C)C)cc2)c1.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is CVZHEUPGTZUSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-22(2)15-7-5-14(6-8-15)12-23(3)19(24)13-26-20(25)17-11-16(27-4)9-10-18(17)21/h5-11H,12-13H2,1-4H3.
What are the key properties of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 406.94 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 9200582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).