methyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate

C18H19ClN2O3 — CID 37230278

IUPACmethyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cc(NCC(=O)NCc2ccc(C)cc2)ccc1Cl
InChIInChI=1S/C18H19ClN2O3/c1-12-3-5-13(6-4-12)10-21-17(22)11-20-14-7-8-16(19)15(9-14)18(23)24-2/h3-9,20H,10-11H2,1-2H3,(H,21,22)
InChIKeyAUZNYJSGRFLJNI-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.16
Rot. Bonds6

About methyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate

methyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate (PubChem CID 37230278) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate
PubChem CID37230278
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Namemethyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cc(NCC(=O)NCc2ccc(C)cc2)ccc1Cl
InChIInChI=1S/C18H19ClN2O3/c1-12-3-5-13(6-4-12)10-21-17(22)11-20-14-7-8-16(19)15(9-14)18(23)24-2/h3-9,20H,10-11H2,1-2H3,(H,21,22)
InChIKeyAUZNYJSGRFLJNI-UHFFFAOYSA-N
XLogP3.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

2-(4-bromo-3-methylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 26437601
methyl 4-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate
CID 26417354
2-(2-chloro-4-methylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 26417831
3-(3,4-dichloroanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 109019889
methyl 2-chloro-5-[[2-(2-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 37230186
N-[(4-chlorophenyl)methyl]-2-(3-methylanilino)acetamide
CID 51178267
methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 38238559
methyl 2-chloro-5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate
CID 37230322
methyl 2-chloro-5-[[2-(dicyclopropylmethylamino)-2-oxoethyl]amino]benzoate
CID 37230634
methyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate
CID 38239611
N-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-methoxyanilino)acetamide
CID 47064115
methyl 2-chloro-5-[(3-methylbutanoylamino)methyl]benzoate
CID 89443118

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate (CID 37230278) is methyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate is COC(=O)c1cc(NCC(=O)NCc2ccc(C)cc2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate?
The InChIKey is AUZNYJSGRFLJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12-3-5-13(6-4-12)10-21-17(22)11-20-14-7-8-16(19)15(9-14)18(23)24-2/h3-9,20H,10-11H2,1-2H3,(H,21,22).
What are the key properties of methyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate?
methyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate has a molecular weight of 346.81 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 37230278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).