N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide

C18H22ClN3O4 — CID 9294856

IUPACN-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide
SMILESO=C(CN1CCCCCC1=O)N/N=C\c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H22ClN3O4/c19-14-9-13(10-15-18(14)26-8-4-7-25-15)11-20-21-16(23)12-22-6-3-1-2-5-17(22)24/h9-11H,1-8,12H2,(H,21,23)/b20-11-
InChIKeyUEDLDIZQDJQWAU-JAIQZWGSSA-N
MW379.84 g/mol
LogP2.35
Rot. Bonds4

About N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide

N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide (PubChem CID 9294856) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide
PubChem CID9294856
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC NameN-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide
SMILESO=C(CN1CCCCCC1=O)N/N=C\c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H22ClN3O4/c19-14-9-13(10-15-18(14)26-8-4-7-25-15)11-20-21-16(23)12-22-6-3-1-2-5-17(22)24/h9-11H,1-8,12H2,(H,21,23)/b20-11-
InChIKeyUEDLDIZQDJQWAU-JAIQZWGSSA-N
XLogP2.35
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide
CID 135747952
methyl N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]carbamate
CID 9143039
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide
CID 135725782
1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea
CID 9217044
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-methylbenzamide
CID 9295869
1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea
CID 9235646
N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
CID 9214464
N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-ethylbenzamide
CID 9180295
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide
CID 9194702
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide
CID 9294090
1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one
CID 68518370
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide
CID 9154143

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide?
The IUPAC name of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide (CID 9294856) is N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide.
What is the SMILES notation for N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide?
The canonical SMILES for N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide is O=C(CN1CCCCCC1=O)N/N=C\c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide?
The InChIKey is UEDLDIZQDJQWAU-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c19-14-9-13(10-15-18(14)26-8-4-7-25-15)11-20-21-16(23)12-22-6-3-1-2-5-17(22)24/h9-11H,1-8,12H2,(H,21,23)/b20-11-.
What are the key properties of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide?
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide has a molecular weight of 379.84 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide is sourced from PubChem (CID 9294856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).