2-[cyclopropyl-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]amino]propanoic acid

C19H26N2O5 — CID 122100810

IUPAC2-[cyclopropyl-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]amino]propanoic acid
SMILESCCN(CC1COc2ccccc2O1)C(=O)CN(C1CC1)C(C)C(=O)O
InChIInChI=1S/C19H26N2O5/c1-3-20(10-15-12-25-16-6-4-5-7-17(16)26-15)18(22)11-21(14-8-9-14)13(2)19(23)24/h4-7,13-15H,3,8-12H2,1-2H3,(H,23,24)
InChIKeyMKJMAZAIEVXRDR-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.61
Rot. Bonds8

About 2-[cyclopropyl-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]amino]propanoic acid

2-[cyclopropyl-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]amino]propanoic acid (PubChem CID 122100810) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]amino]propanoic acid
PubChem CID122100810
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name2-[cyclopropyl-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]amino]propanoic acid
SMILESCCN(CC1COc2ccccc2O1)C(=O)CN(C1CC1)C(C)C(=O)O
InChIInChI=1S/C19H26N2O5/c1-3-20(10-15-12-25-16-6-4-5-7-17(16)26-15)18(22)11-21(14-8-9-14)13(2)19(23)24/h4-7,13-15H,3,8-12H2,1-2H3,(H,23,24)
InChIKeyMKJMAZAIEVXRDR-UHFFFAOYSA-N
XLogP1.61
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[cyclopropyl-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]amino]propanoic acid with MolForge

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Related Compounds

2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892
2-anilino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 119683221
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide;hydrochloride
CID 119267933
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-phenoxypropanamide
CID 112791984
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-(2-fluorophenyl)acetamide
CID 78771801
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-methylbutanamide
CID 61260918
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-naphthalen-1-ylacetamide
CID 8501428
4-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-methylbutanamide
CID 80542577
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]acetic acid
CID 60839498
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide
CID 42904973
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 8626901

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]amino]propanoic acid (CID 122100810) is 2-[cyclopropyl-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]amino]propanoic acid is CCN(CC1COc2ccccc2O1)C(=O)CN(C1CC1)C(C)C(=O)O.
What is the InChIKey of 2-[cyclopropyl-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is MKJMAZAIEVXRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-3-20(10-15-12-25-16-6-4-5-7-17(16)26-15)18(22)11-21(14-8-9-14)13(2)19(23)24/h4-7,13-15H,3,8-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[cyclopropyl-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]amino]propanoic acid?
2-[cyclopropyl-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 362.43 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 122100810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).