ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoylamino]piperidine-1-carboxylate

C19H27N3O5 — CID 109022740

IUPACethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCNCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H27N3O5/c1-2-25-19(24)22-9-6-15(7-10-22)21-18(23)5-8-20-12-14-3-4-16-17(11-14)27-13-26-16/h3-4,11,15,20H,2,5-10,12-13H2,1H3,(H,21,23)
InChIKeyRNLQJKRXVOONJX-UHFFFAOYSA-N
MW377.44 g/mol
LogP1.63
Rot. Bonds7

About ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoylamino]piperidine-1-carboxylate

ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoylamino]piperidine-1-carboxylate (PubChem CID 109022740) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoylamino]piperidine-1-carboxylate
PubChem CID109022740
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Nameethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCNCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H27N3O5/c1-2-25-19(24)22-9-6-15(7-10-22)21-18(23)5-8-20-12-14-3-4-16-17(11-14)27-13-26-16/h3-4,11,15,20H,2,5-10,12-13H2,1H3,(H,21,23)
InChIKeyRNLQJKRXVOONJX-UHFFFAOYSA-N
XLogP1.63
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.63
H-Bond Donors ≤ 52
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)propanoyl]piperazine-1-carboxylate
CID 109022741
ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate
CID 2846590
ethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate
CID 109003787
ethyl 4-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862391
2-(1,3-benzodioxol-5-yl)-N-(1-propylpiperidin-4-yl)acetamide
CID 86822757
ethyl 4-[3-(4-methylphenyl)propanoylamino]piperidine-1-carboxylate
CID 24554705
ethyl 4-[3-(2,5-dimethylanilino)propanoylamino]piperidine-1-carboxylate
CID 109028829
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide
CID 109022776
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
N-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 46456295
3-(1,3-benzodioxol-5-yl)-N-(1-cyclopropylpiperidin-4-yl)propanamide
CID 43051485
methyl 4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carboxylate
CID 110821823

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoylamino]piperidine-1-carboxylate (CID 109022740) is ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCNCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoylamino]piperidine-1-carboxylate?
The InChIKey is RNLQJKRXVOONJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-2-25-19(24)22-9-6-15(7-10-22)21-18(23)5-8-20-12-14-3-4-16-17(11-14)27-13-26-16/h3-4,11,15,20H,2,5-10,12-13H2,1H3,(H,21,23).
What are the key properties of ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoylamino]piperidine-1-carboxylate?
ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoylamino]piperidine-1-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 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)propanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 109022740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).