(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine

C15H21ClN3O2+ — CID 9211174

IUPAC(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine
SMILESC[NH+]1CCN(/N=C\c2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C15H20ClN3O2/c1-18-3-5-19(6-4-18)17-11-12-9-13(16)15-14(10-12)20-7-2-8-21-15/h9-11H,2-8H2,1H3/p+1/b17-11-
InChIKeyMQFOTXQDDIDIFU-BOPFTXTBSA-O
MW310.81 g/mol
LogP0.67
Rot. Bonds2

About (Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine

(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine (PubChem CID 9211174) has the molecular formula C15H21ClN3O2+ and a molecular weight of 310.81 g/mol. Its IUPAC name is (Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine.

Molecular Properties

Compound Name(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine
PubChem CID9211174
Molecular FormulaC15H21ClN3O2+
Molecular Weight310.81 g/mol
Exact Mass310.13
IUPAC Name(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine
SMILESC[NH+]1CCN(/N=C\c2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C15H20ClN3O2/c1-18-3-5-19(6-4-18)17-11-12-9-13(16)15-14(10-12)20-7-2-8-21-15/h9-11H,2-8H2,1H3/p+1/b17-11-
InChIKeyMQFOTXQDDIDIFU-BOPFTXTBSA-O
XLogP0.67
TPSA38.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine
CID 9194557
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
(Z)-N-(4-methylpiperazin-4-ium-1-yl)-1-(4-morpholin-4-ylphenyl)methanimine
CID 9058568
1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea
CID 9235646
1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one
CID 68518370
2,6-dimethoxy-4-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol
CID 135852429
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
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal
CID 79335070

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine?
The IUPAC name of (Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine (CID 9211174) is (Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine.
What is the SMILES notation for (Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine?
The canonical SMILES for (Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine is C[NH+]1CCN(/N=C\c2cc(Cl)c3c(c2)OCCCO3)CC1.
What is the InChIKey of (Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine?
The InChIKey is MQFOTXQDDIDIFU-BOPFTXTBSA-O. The full InChI is InChI=1S/C15H20ClN3O2/c1-18-3-5-19(6-4-18)17-11-12-9-13(16)15-14(10-12)20-7-2-8-21-15/h9-11H,2-8H2,1H3/p+1/b17-11-.
What are the key properties of (Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine?
(Z)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine has a molecular weight of 310.81 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 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-(4-methylpiperazin-4-ium-1-yl)methanimine is sourced from PubChem (CID 9211174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).