[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate

C20H20ClNO5 — CID 55472163

IUPAC[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCC(NC(=O)COC(=O)CCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO5/c1-13(15-4-6-16(21)7-5-15)22-19(23)11-25-20(24)9-3-14-2-8-17-18(10-14)27-12-26-17/h2,4-8,10,13H,3,9,11-12H2,1H3,(H,22,23)
InChIKeyYKAZLMROVISPHT-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.42
Rot. Bonds7

About [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate (PubChem CID 55472163) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
PubChem CID55472163
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCC(NC(=O)COC(=O)CCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO5/c1-13(15-4-6-16(21)7-5-15)22-19(23)11-25-20(24)9-3-14-2-8-17-18(10-14)27-12-26-17/h2,4-8,10,13H,3,9,11-12H2,1H3,(H,22,23)
InChIKeyYKAZLMROVISPHT-UHFFFAOYSA-N
XLogP3.42
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706247
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133453
3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 94064618
methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate
CID 55472164
3-(1,3-benzodioxol-5-yl)-N-[1-[4-(difluoromethoxy)phenyl]ethyl]propanamide
CID 42948379
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 31210112
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8611881
3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 132651011
2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 156511955
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-4-methylphenyl)propanamide
CID 18143648
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate (CID 55472163) is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate is CC(NC(=O)COC(=O)CCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1.
What is the InChIKey of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate?
The InChIKey is YKAZLMROVISPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-13(15-4-6-16(21)7-5-15)22-19(23)11-25-20(24)9-3-14-2-8-17-18(10-14)27-12-26-17/h2,4-8,10,13H,3,9,11-12H2,1H3,(H,22,23).
What are the key properties of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate?
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate has a molecular weight of 389.84 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 55472163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).