methyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate

C18H17ClN2O5 — CID 109041573

IUPACmethyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NCCC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H17ClN2O5/c1-24-18(23)11-2-4-13(19)14(8-11)20-7-6-17(22)21-12-3-5-15-16(9-12)26-10-25-15/h2-5,8-9,20H,6-7,10H2,1H3,(H,21,22)
InChIKeyPXAOBSGVXOUUMJ-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.30
Rot. Bonds6

About methyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate

methyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate (PubChem CID 109041573) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is methyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate
PubChem CID109041573
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Namemethyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NCCC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H17ClN2O5/c1-24-18(23)11-2-4-13(19)14(8-11)20-7-6-17(22)21-12-3-5-15-16(9-12)26-10-25-15/h2-5,8-9,20H,6-7,10H2,1H3,(H,21,22)
InChIKeyPXAOBSGVXOUUMJ-UHFFFAOYSA-N
XLogP3.30
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate
CID 109037981
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichloroanilino)propanamide
CID 109042278
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
CID 109042295
methyl 2-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
CID 109041308
N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
CID 109035569
methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate
CID 109036221
N-(1,3-benzodioxol-5-yl)-3-(2-propan-2-yloxyanilino)propanamide
CID 109040174
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate
CID 109022673
methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate
CID 2227163
methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate
CID 109037585
methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate
CID 109015451

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate (CID 109041573) is methyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NCCC(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of methyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate?
The InChIKey is PXAOBSGVXOUUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-24-18(23)11-2-4-13(19)14(8-11)20-7-6-17(22)21-12-3-5-15-16(9-12)26-10-25-15/h2-5,8-9,20H,6-7,10H2,1H3,(H,21,22).
What are the key properties of methyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate?
methyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate has a molecular weight of 376.80 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 109041573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).