methyl 4-[[2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-3-methylbenzoate

C18H17ClN2O5 — CID 32914612

IUPACmethyl 4-[[2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NCC(=O)Nc2cc3c(cc2Cl)OCO3)c(C)c1
InChIInChI=1S/C18H17ClN2O5/c1-10-5-11(18(23)24-2)3-4-13(10)20-8-17(22)21-14-7-16-15(6-12(14)19)25-9-26-16/h3-7,20H,8-9H2,1-2H3,(H,21,22)
InChIKeyJLHFUTMVABOHOV-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.21
Rot. Bonds5

About methyl 4-[[2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-3-methylbenzoate

methyl 4-[[2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-3-methylbenzoate (PubChem CID 32914612) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is methyl 4-[[2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-3-methylbenzoate
PubChem CID32914612
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Namemethyl 4-[[2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NCC(=O)Nc2cc3c(cc2Cl)OCO3)c(C)c1
InChIInChI=1S/C18H17ClN2O5/c1-10-5-11(18(23)24-2)3-4-13(10)20-8-17(22)21-14-7-16-15(6-12(14)19)25-9-26-16/h3-7,20H,8-9H2,1-2H3,(H,21,22)
InChIKeyJLHFUTMVABOHOV-UHFFFAOYSA-N
XLogP3.21
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-3-methylbenzoate with MolForge

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Related Compounds

methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104381
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2,5-dimethylanilino)acetamide
CID 30534293
2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-N-(2,4-dimethylphenyl)acetamide
CID 36916922
methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322
N-(6-chloro-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)acetamide
CID 18103899
N-(6-chloro-1,3-benzodioxol-5-yl)-2-(prop-2-ynylamino)acetamide
CID 112722706
N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772
methyl 4-chloro-3-[[2-(2-methoxyanilino)acetyl]amino]benzoate
CID 109009016
2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide
CID 37223637
3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 62231463
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
methyl 3-[(2-anilinoacetyl)amino]-4-chlorobenzoate
CID 109007110

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[[2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-3-methylbenzoate (CID 32914612) is methyl 4-[[2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[[2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[[2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-3-methylbenzoate is COC(=O)c1ccc(NCC(=O)Nc2cc3c(cc2Cl)OCO3)c(C)c1.
What is the InChIKey of methyl 4-[[2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-3-methylbenzoate?
The InChIKey is JLHFUTMVABOHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-10-5-11(18(23)24-2)3-4-13(10)20-8-17(22)21-14-7-16-15(6-12(14)19)25-9-26-16/h3-7,20H,8-9H2,1-2H3,(H,21,22).
What are the key properties of methyl 4-[[2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-3-methylbenzoate?
methyl 4-[[2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-3-methylbenzoate has a molecular weight of 376.80 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-3-methylbenzoate is sourced from PubChem (CID 32914612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).