ethyl 2-[4-(2-ethoxy-2-oxoethyl)-6-nitro-6-phenyl-1,4-diazepan-1-yl]acetate

C19H27N3O6 — CID 102189054

IUPACethyl 2-[4-(2-ethoxy-2-oxoethyl)-6-nitro-6-phenyl-1,4-diazepan-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC(=O)OCC)CC(c2ccccc2)([N+](=O)[O-])C1
InChIInChI=1S/C19H27N3O6/c1-3-27-17(23)12-20-10-11-21(13-18(24)28-4-2)15-19(14-20,22(25)26)16-8-6-5-7-9-16/h5-9H,3-4,10-15H2,1-2H3
InChIKeyAHEALMQLUKIZSZ-UHFFFAOYSA-N
MW393.44 g/mol
LogP0.90
Rot. Bonds8

About ethyl 2-[4-(2-ethoxy-2-oxoethyl)-6-nitro-6-phenyl-1,4-diazepan-1-yl]acetate

ethyl 2-[4-(2-ethoxy-2-oxoethyl)-6-nitro-6-phenyl-1,4-diazepan-1-yl]acetate (PubChem CID 102189054) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 2-[4-(2-ethoxy-2-oxoethyl)-6-nitro-6-phenyl-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-ethoxy-2-oxoethyl)-6-nitro-6-phenyl-1,4-diazepan-1-yl]acetate
PubChem CID102189054
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Nameethyl 2-[4-(2-ethoxy-2-oxoethyl)-6-nitro-6-phenyl-1,4-diazepan-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC(=O)OCC)CC(c2ccccc2)([N+](=O)[O-])C1
InChIInChI=1S/C19H27N3O6/c1-3-27-17(23)12-20-10-11-21(13-18(24)28-4-2)15-19(14-20,22(25)26)16-8-6-5-7-9-16/h5-9H,3-4,10-15H2,1-2H3
InChIKeyAHEALMQLUKIZSZ-UHFFFAOYSA-N
XLogP0.90
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
tert-butyl 2-[6-(2-ethoxy-2-oxoethoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-1,4-diazepan-1-yl]acetate
CID 71658663
ethyl 2-(4-tritylpiperazin-1-yl)acetate
CID 10158732
ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3809262
sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide
CID 23722784
ethyl 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]acetate
CID 6445279
ethyl N-nitro-N-phenylcarbamate
CID 69016279
ethyl 2-[4-(3-tritylsulfanylpropyl)piperazin-1-yl]acetate
CID 126752608
ethyl 2-(4,5-diphenyltriazol-2-yl)acetate
CID 59363121
ethyl 2-[7-(2-methylbenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate
CID 56752575
ethyl 2-[3-oxo-2-(3-phenylprop-2-enyl)-2,8-diazaspiro[4.5]decan-8-yl]acetate
CID 91940042

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-6-nitro-6-phenyl-1,4-diazepan-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-6-nitro-6-phenyl-1,4-diazepan-1-yl]acetate (CID 102189054) is ethyl 2-[4-(2-ethoxy-2-oxoethyl)-6-nitro-6-phenyl-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(2-ethoxy-2-oxoethyl)-6-nitro-6-phenyl-1,4-diazepan-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(2-ethoxy-2-oxoethyl)-6-nitro-6-phenyl-1,4-diazepan-1-yl]acetate is CCOC(=O)CN1CCN(CC(=O)OCC)CC(c2ccccc2)([N+](=O)[O-])C1.
What is the InChIKey of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-6-nitro-6-phenyl-1,4-diazepan-1-yl]acetate?
The InChIKey is AHEALMQLUKIZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-3-27-17(23)12-20-10-11-21(13-18(24)28-4-2)15-19(14-20,22(25)26)16-8-6-5-7-9-16/h5-9H,3-4,10-15H2,1-2H3.
What are the key properties of ethyl 2-[4-(2-ethoxy-2-oxoethyl)-6-nitro-6-phenyl-1,4-diazepan-1-yl]acetate?
ethyl 2-[4-(2-ethoxy-2-oxoethyl)-6-nitro-6-phenyl-1,4-diazepan-1-yl]acetate has a molecular weight of 393.44 g/mol, XLogP of 0.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-ethoxy-2-oxoethyl)-6-nitro-6-phenyl-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 102189054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).