ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate

C14H17ClN2O5 — CID 51111102

IUPACethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H17ClN2O5/c1-2-20-14(19)17-16-12(18)8-9-6-10(15)13-11(7-9)21-4-3-5-22-13/h6-7H,2-5,8H2,1H3,(H,16,18)(H,17,19)
InChIKeyMBRMQWHUXRIYAN-UHFFFAOYSA-N
MW328.75 g/mol
LogP1.82
Rot. Bonds3

About ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate

ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate (PubChem CID 51111102) has the molecular formula C14H17ClN2O5 and a molecular weight of 328.75 g/mol. Its IUPAC name is ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate
PubChem CID51111102
Molecular FormulaC14H17ClN2O5
Molecular Weight328.75 g/mol
Exact Mass328.08
IUPAC Nameethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H17ClN2O5/c1-2-20-14(19)17-16-12(18)8-9-6-10(15)13-11(7-9)21-4-3-5-22-13/h6-7H,2-5,8H2,1H3,(H,16,18)(H,17,19)
InChIKeyMBRMQWHUXRIYAN-UHFFFAOYSA-N
XLogP1.82
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(3,4-dimethylphenoxy)acetyl]acetohydrazide
CID 55445995
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(4-methylanilino)acetyl]acetohydrazide
CID 18206093
ethyl 2-amino-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoate
CID 62962393
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-pyrimidin-2-ylacetohydrazide
CID 71898350
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
2-[4-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]phenyl]-N,N-dimethylacetamide
CID 55798255
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[3-(2-ethoxyethoxymethyl)phenyl]acetamide
CID 55806926
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18266542
N-(2-acetylphenyl)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 34805930
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 27015953

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate?
The IUPAC name of ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate (CID 51111102) is ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate.
What is the SMILES notation for ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate?
The canonical SMILES for ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate is CCOC(=O)NNC(=O)Cc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate?
The InChIKey is MBRMQWHUXRIYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O5/c1-2-20-14(19)17-16-12(18)8-9-6-10(15)13-11(7-9)21-4-3-5-22-13/h6-7H,2-5,8H2,1H3,(H,16,18)(H,17,19).
What are the key properties of ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate?
ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate has a molecular weight of 328.75 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]carbamate is sourced from PubChem (CID 51111102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).