N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide

C24H28N2O5 — CID 100606540

IUPACN-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
SMILESCC1(C)COc2ccc(/C=N\NC(=O)c3ccc4c(c3)OCC(C)(C)CO4)cc2OC1
InChIInChI=1S/C24H28N2O5/c1-23(2)12-28-18-7-5-16(9-20(18)30-14-23)11-25-26-22(27)17-6-8-19-21(10-17)31-15-24(3,4)13-29-19/h5-11H,12-15H2,1-4H3,(H,26,27)/b25-11-
InChIKeyXIECGMBCKQDOJM-GATIEOLUSA-N
MW424.50 g/mol
LogP4.05
Rot. Bonds3

About N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide

N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide (PubChem CID 100606540) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
PubChem CID100606540
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC NameN-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
SMILESCC1(C)COc2ccc(/C=N\NC(=O)c3ccc4c(c3)OCC(C)(C)CO4)cc2OC1
InChIInChI=1S/C24H28N2O5/c1-23(2)12-28-18-7-5-16(9-20(18)30-14-23)11-25-26-22(27)17-6-8-19-21(10-17)31-15-24(3,4)13-29-19/h5-11H,12-15H2,1-4H3,(H,26,27)/b25-11-
InChIKeyXIECGMBCKQDOJM-GATIEOLUSA-N
XLogP4.05
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide with MolForge

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Related Compounds

N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide
CID 133179477
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3-methylfuran-2-carboxamide
CID 133179478
N-[(E)-(4-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100606007
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592997
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296
4-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 2643480
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-2-[methyl(methylsulfonyl)amino]acetamide
CID 100606308
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 2306297
N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 171978503

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide (CID 100606540) is N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide is CC1(C)COc2ccc(/C=N\NC(=O)c3ccc4c(c3)OCC(C)(C)CO4)cc2OC1.
What is the InChIKey of N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide?
The InChIKey is XIECGMBCKQDOJM-GATIEOLUSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-23(2)12-28-18-7-5-16(9-20(18)30-14-23)11-25-26-22(27)17-6-8-19-21(10-17)31-15-24(3,4)13-29-19/h5-11H,12-15H2,1-4H3,(H,26,27)/b25-11-.
What are the key properties of N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide?
N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 100606540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).