[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C19H23NO5 — CID 18202481

IUPAC[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESC#CC(CC)(CC)NC(=O)COC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H23NO5/c1-4-19(5-2,6-3)20-17(21)13-25-18(22)14-8-9-15-16(12-14)24-11-7-10-23-15/h1,8-9,12H,5-7,10-11,13H2,2-3H3,(H,20,21)
InChIKeyXLVAZJCYWSJSBS-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.31
Rot. Bonds6

About [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 18202481) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID18202481
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESC#CC(CC)(CC)NC(=O)COC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H23NO5/c1-4-19(5-2,6-3)20-17(21)13-25-18(22)14-8-9-15-16(12-14)24-11-7-10-23-15/h1,8-9,12H,5-7,10-11,13H2,2-3H3,(H,20,21)
InChIKeyXLVAZJCYWSJSBS-UHFFFAOYSA-N
XLogP2.31
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491231
(2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 29482335
[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 18201864
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55368032
[2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192229
[2-(3-methylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 29481614
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417009
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491185
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7695925
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 16530725
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841697

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 18202481) is [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is C#CC(CC)(CC)NC(=O)COC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is XLVAZJCYWSJSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-4-19(5-2,6-3)20-17(21)13-25-18(22)14-8-9-15-16(12-14)24-11-7-10-23-15/h1,8-9,12H,5-7,10-11,13H2,2-3H3,(H,20,21).
What are the key properties of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 18202481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).