ethyl 3-[1,3-benzodioxole-5-carbonyl(2-methoxyethyl)amino]propanoate

C16H21NO6 — CID 42702525

IUPACethyl 3-[1,3-benzodioxole-5-carbonyl(2-methoxyethyl)amino]propanoate
SMILESCCOC(=O)CCN(CCOC)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO6/c1-3-21-15(18)6-7-17(8-9-20-2)16(19)12-4-5-13-14(10-12)23-11-22-13/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyIRCKNGOQNFUHFD-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.46
Rot. Bonds8

About ethyl 3-[1,3-benzodioxole-5-carbonyl(2-methoxyethyl)amino]propanoate

ethyl 3-[1,3-benzodioxole-5-carbonyl(2-methoxyethyl)amino]propanoate (PubChem CID 42702525) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl 3-[1,3-benzodioxole-5-carbonyl(2-methoxyethyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[1,3-benzodioxole-5-carbonyl(2-methoxyethyl)amino]propanoate
PubChem CID42702525
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Nameethyl 3-[1,3-benzodioxole-5-carbonyl(2-methoxyethyl)amino]propanoate
SMILESCCOC(=O)CCN(CCOC)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO6/c1-3-21-15(18)6-7-17(8-9-20-2)16(19)12-4-5-13-14(10-12)23-11-22-13/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyIRCKNGOQNFUHFD-UHFFFAOYSA-N
XLogP1.46
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[2-methoxyethyl-(4-methylbenzoyl)amino]propanoate
CID 42702523
N-(3-aminopropyl)-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 63287503
methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate
CID 54980166
1-(1,3-benzodioxol-5-yl)-2-[bis(2-methoxyethyl)amino]ethanone
CID 60679019
N-benzyl-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134028376
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methoxyethyl)urea
CID 51324616
methyl 3-[(3,4-dihydroxybenzoyl)-(2-methoxyethyl)amino]propanoate
CID 103957103
methyl 3-[(4-aminobenzoyl)-(2-methoxyethyl)amino]propanoate
CID 115532929
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide
CID 5041159
N-(2-methoxyethyl)-N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 42822305
N-[2-(3-methoxypropanoylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542767
methyl 3-[(3,5-dimethylbenzoyl)-(2-methoxyethyl)amino]propanoate
CID 78959076

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1,3-benzodioxole-5-carbonyl(2-methoxyethyl)amino]propanoate?
The IUPAC name of ethyl 3-[1,3-benzodioxole-5-carbonyl(2-methoxyethyl)amino]propanoate (CID 42702525) is ethyl 3-[1,3-benzodioxole-5-carbonyl(2-methoxyethyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[1,3-benzodioxole-5-carbonyl(2-methoxyethyl)amino]propanoate?
The canonical SMILES for ethyl 3-[1,3-benzodioxole-5-carbonyl(2-methoxyethyl)amino]propanoate is CCOC(=O)CCN(CCOC)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 3-[1,3-benzodioxole-5-carbonyl(2-methoxyethyl)amino]propanoate?
The InChIKey is IRCKNGOQNFUHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-3-21-15(18)6-7-17(8-9-20-2)16(19)12-4-5-13-14(10-12)23-11-22-13/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 3-[1,3-benzodioxole-5-carbonyl(2-methoxyethyl)amino]propanoate?
ethyl 3-[1,3-benzodioxole-5-carbonyl(2-methoxyethyl)amino]propanoate has a molecular weight of 323.35 g/mol, XLogP of 1.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1,3-benzodioxole-5-carbonyl(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 42702525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).