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

C18H17ClN2O3 — CID 9295869

IUPACN-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N/N=C\c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H17ClN2O3/c1-12-5-2-3-6-14(12)18(22)21-20-11-13-9-15(19)17-16(10-13)23-7-4-8-24-17/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,21,22)/b20-11-
InChIKeyARKUUPMCINZXKA-JAIQZWGSSA-N
MW344.80 g/mol
LogP3.57
Rot. Bonds3

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

N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-methylbenzamide (PubChem CID 9295869) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-methylbenzamide
PubChem CID9295869
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC NameN-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N/N=C\c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C18H17ClN2O3/c1-12-5-2-3-6-14(12)18(22)21-20-11-13-9-15(19)17-16(10-13)23-7-4-8-24-17/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,21,22)/b20-11-
InChIKeyARKUUPMCINZXKA-JAIQZWGSSA-N
XLogP3.57
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide
CID 9294090
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 8785036
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]-4-nitrobenzamide
CID 9194702
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]-2-methylaniline
CID 9142531
methyl N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]carbamate
CID 9143039
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-methylaniline
CID 9211300
2-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 5405615
2-chloro-N-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]benzamide
CID 4002314
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-methylbenzamide
CID 5418287

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-methylbenzamide?
The IUPAC name of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-methylbenzamide (CID 9295869) is N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-methylbenzamide.
What is the SMILES notation for N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-methylbenzamide?
The canonical SMILES for N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-methylbenzamide is Cc1ccccc1C(=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-methylbenzamide?
The InChIKey is ARKUUPMCINZXKA-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-12-5-2-3-6-14(12)18(22)21-20-11-13-9-15(19)17-16(10-13)23-7-4-8-24-17/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,21,22)/b20-11-.
What are the key properties of N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-methylbenzamide?
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-methylbenzamide has a molecular weight of 344.80 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-methylbenzamide is sourced from PubChem (CID 9295869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).