[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate

C18H18Cl2N2O3 — CID 9289386

IUPAC[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H18Cl2N2O3/c1-21-16-6-4-3-5-13(16)18(24)25-11-17(23)22(2)10-12-7-8-14(19)15(20)9-12/h3-9,21H,10-11H2,1-2H3
InChIKeyDWBDFVHHIAQTFE-UHFFFAOYSA-N
MW381.26 g/mol
LogP3.85
Rot. Bonds6

About [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate

[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate (PubChem CID 9289386) has the molecular formula C18H18Cl2N2O3 and a molecular weight of 381.26 g/mol. Its IUPAC name is [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
PubChem CID9289386
Molecular FormulaC18H18Cl2N2O3
Molecular Weight381.26 g/mol
Exact Mass380.07
IUPAC Name[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H18Cl2N2O3/c1-21-16-6-4-3-5-13(16)18(24)25-11-17(23)22(2)10-12-7-8-14(19)15(20)9-12/h3-9,21H,10-11H2,1-2H3
InChIKeyDWBDFVHHIAQTFE-UHFFFAOYSA-N
XLogP3.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289398
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953704
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 18080618
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671181
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9343700
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 34700977
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 34089285
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-morpholin-4-ylpyridine-3-carboxylate
CID 35188399
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 27867956
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542848
2-(2-acetylphenoxy)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 112795602
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 55397064

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate?
The IUPAC name of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate (CID 9289386) is [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate.
What is the SMILES notation for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate?
The canonical SMILES for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)OCC(=O)N(C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate?
The InChIKey is DWBDFVHHIAQTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3/c1-21-16-6-4-3-5-13(16)18(24)25-11-17(23)22(2)10-12-7-8-14(19)15(20)9-12/h3-9,21H,10-11H2,1-2H3.
What are the key properties of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate?
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate has a molecular weight of 381.26 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate is sourced from PubChem (CID 9289386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).