ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate

C18H25N3O5 — CID 109022741

IUPACethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H25N3O5/c1-2-24-18(23)21-9-7-20(8-10-21)17(22)5-6-19-12-14-3-4-15-16(11-14)26-13-25-15/h3-4,11,19H,2,5-10,12-13H2,1H3
InChIKeyWDMPTRQMYAZQFW-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.20
Rot. Bonds6

About ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate

ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate (PubChem CID 109022741) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate
PubChem CID109022741
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Nameethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H25N3O5/c1-2-24-18(23)21-9-7-20(8-10-21)17(22)5-6-19-12-14-3-4-15-16(11-14)26-13-25-15/h3-4,11,19H,2,5-10,12-13H2,1H3
InChIKeyWDMPTRQMYAZQFW-UHFFFAOYSA-N
XLogP1.20
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoylamino]piperidine-1-carboxylate
CID 109022740
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109022742
ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate
CID 2846590
ethyl 4-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164644
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide
CID 109022776
3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide
CID 109022757
ethyl 4-[5-amino-6-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 22542674
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
3-[(3-chloro-4-methylphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 106817088
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate (CID 109022741) is ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCNCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate?
The InChIKey is WDMPTRQMYAZQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-2-24-18(23)21-9-7-20(8-10-21)17(22)5-6-19-12-14-3-4-15-16(11-14)26-13-25-15/h3-4,11,19H,2,5-10,12-13H2,1H3.
What are the key properties of ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 109022741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).