N-[(E)-(4-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide

C19H17ClN2O3 — CID 100606007

IUPACN-[(E)-(4-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1)c1ccc2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C19H17ClN2O3/c20-15-4-1-13(2-5-15)10-21-22-18(23)14-3-6-16-17(9-14)25-12-19(7-8-19)11-24-16/h1-6,9-10H,7-8,11-12H2,(H,22,23)/b21-10+
InChIKeyLBPUVHGBHZQEGD-UFFVCSGVSA-N
MW356.81 g/mol
LogP3.66
Rot. Bonds3

About N-[(E)-(4-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide

N-[(E)-(4-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide (PubChem CID 100606007) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is N-[(E)-(4-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
PubChem CID100606007
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC NameN-[(E)-(4-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1)c1ccc2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C19H17ClN2O3/c20-15-4-1-13(2-5-15)10-21-22-18(23)14-3-6-16-17(9-14)25-12-19(7-8-19)11-24-16/h1-6,9-10H,7-8,11-12H2,(H,22,23)/b21-10+
InChIKeyLBPUVHGBHZQEGD-UFFVCSGVSA-N
XLogP3.66
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.66
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-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 171978503
N-[(Z)-(2-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 133179455
N-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604710
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)benzamide
CID 2306297
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
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
N-[1-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3568402
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592997
N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9044893

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide?
The IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide (CID 100606007) is N-[(E)-(4-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide.
What is the SMILES notation for N-[(E)-(4-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide?
The canonical SMILES for N-[(E)-(4-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide is O=C(N/N=C/c1ccc(Cl)cc1)c1ccc2c(c1)OCC1(CC1)CO2.
What is the InChIKey of N-[(E)-(4-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide?
The InChIKey is LBPUVHGBHZQEGD-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c20-15-4-1-13(2-5-15)10-21-22-18(23)14-3-6-16-17(9-14)25-12-19(7-8-19)11-24-16/h1-6,9-10H,7-8,11-12H2,(H,22,23)/b21-10+.
What are the key properties of N-[(E)-(4-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide?
N-[(E)-(4-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide has a molecular weight of 356.81 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chlorophenyl)methylideneamino]spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide is sourced from PubChem (CID 100606007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).