(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine

C17H23ClN2O2 — CID 9194557

IUPAC(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine
SMILESC[C@@H]1CCC[C@H](C)N1/N=C\c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C17H23ClN2O2/c1-12-5-3-6-13(2)20(12)19-11-14-9-15(18)17-16(10-14)21-7-4-8-22-17/h9-13H,3-8H2,1-2H3/b19-11-/t12-,13+
InChIKeyYLHVXNGYFFCBQS-DSZBHXGCSA-N
MW322.84 g/mol
LogP4.10
Rot. Bonds2

About (Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine

(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine (PubChem CID 9194557) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is (Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine.

Molecular Properties

Compound Name(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine
PubChem CID9194557
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine
SMILESC[C@@H]1CCC[C@H](C)N1/N=C\c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C17H23ClN2O2/c1-12-5-3-6-13(2)20(12)19-11-14-9-15(18)17-16(10-14)21-7-4-8-22-17/h9-13H,3-8H2,1-2H3/b19-11-/t12-,13+
InChIKeyYLHVXNGYFFCBQS-DSZBHXGCSA-N
XLogP4.10
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine with MolForge

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Related Compounds

(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine
CID 9211174
4-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9218374
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine
CID 73146438
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline
CID 9211300
1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea
CID 9217044
1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea
CID 9235646
N-(2,6-dimethylpiperidin-1-yl)-1-pyridin-4-ylmethanimine
CID 3257538
4-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 9155397
methyl N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]carbamate
CID 9143039
4-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]-2,6-dimethoxyphenol
CID 135548581
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butan-1-ol
CID 79335776
5-chloro-7-ethenyl-2,3-dihydro-1,4-benzodioxine
CID 64665956

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine?
The IUPAC name of (Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine (CID 9194557) is (Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine.
What is the SMILES notation for (Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine?
The canonical SMILES for (Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine is C[C@@H]1CCC[C@H](C)N1/N=C\c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of (Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine?
The InChIKey is YLHVXNGYFFCBQS-DSZBHXGCSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-12-5-3-6-13(2)20(12)19-11-14-9-15(18)17-16(10-14)21-7-4-8-22-17/h9-13H,3-8H2,1-2H3/b19-11-/t12-,13+.
What are the key properties of (Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine?
(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine has a molecular weight of 322.84 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine is sourced from PubChem (CID 9194557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).