methyl 3-[[2-[acetyl(methyl)amino]anilino]methyl]-4-chlorobenzoate

C18H19ClN2O3 — CID 84599306

IUPACmethyl 3-[[2-[acetyl(methyl)amino]anilino]methyl]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(CNc2ccccc2N(C)C(C)=O)c1
InChIInChI=1S/C18H19ClN2O3/c1-12(22)21(2)17-7-5-4-6-16(17)20-11-14-10-13(18(23)24-3)8-9-15(14)19/h4-10,20H,11H2,1-3H3
InChIKeySZLQMJTXQMNOLY-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.72
Rot. Bonds5

About methyl 3-[[2-[acetyl(methyl)amino]anilino]methyl]-4-chlorobenzoate

methyl 3-[[2-[acetyl(methyl)amino]anilino]methyl]-4-chlorobenzoate (PubChem CID 84599306) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is methyl 3-[[2-[acetyl(methyl)amino]anilino]methyl]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[acetyl(methyl)amino]anilino]methyl]-4-chlorobenzoate
PubChem CID84599306
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Namemethyl 3-[[2-[acetyl(methyl)amino]anilino]methyl]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(CNc2ccccc2N(C)C(C)=O)c1
InChIInChI=1S/C18H19ClN2O3/c1-12(22)21(2)17-7-5-4-6-16(17)20-11-14-10-13(18(23)24-3)8-9-15(14)19/h4-10,20H,11H2,1-3H3
InChIKeySZLQMJTXQMNOLY-UHFFFAOYSA-N
XLogP3.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 2-[(2-chlorophenyl)methylamino]benzoate
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methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate
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methyl 4-chloro-3-[(2,5-dimethylphenyl)methylamino]benzoate
CID 63441956
methyl 3-bromo-4-[(3-chloro-2-fluoroanilino)methyl]benzoate
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methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 43714708
methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate
CID 102766492
methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate
CID 107528340
methyl 4-chloro-3-[[2-(2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108987050
N-[2-[acetyl(methyl)amino]phenyl]-4-methoxybenzamide
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methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 3-[acetyl-[2-[benzyl(methyl)amino]-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176531

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[acetyl(methyl)amino]anilino]methyl]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[2-[acetyl(methyl)amino]anilino]methyl]-4-chlorobenzoate (CID 84599306) is methyl 3-[[2-[acetyl(methyl)amino]anilino]methyl]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[2-[acetyl(methyl)amino]anilino]methyl]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[2-[acetyl(methyl)amino]anilino]methyl]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(CNc2ccccc2N(C)C(C)=O)c1.
What is the InChIKey of methyl 3-[[2-[acetyl(methyl)amino]anilino]methyl]-4-chlorobenzoate?
The InChIKey is SZLQMJTXQMNOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12(22)21(2)17-7-5-4-6-16(17)20-11-14-10-13(18(23)24-3)8-9-15(14)19/h4-10,20H,11H2,1-3H3.
What are the key properties of methyl 3-[[2-[acetyl(methyl)amino]anilino]methyl]-4-chlorobenzoate?
methyl 3-[[2-[acetyl(methyl)amino]anilino]methyl]-4-chlorobenzoate has a molecular weight of 346.81 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[acetyl(methyl)amino]anilino]methyl]-4-chlorobenzoate is sourced from PubChem (CID 84599306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).