(1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate

C26H26ClN5O — CID 135796606

IUPAC(1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate
SMILESCc1ccccc1/C([O-])=N/[N+]1(C)CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C26H26ClN5O/c1-18-7-3-4-8-20(18)26(33)30-32(2)15-13-31(14-16-32)25-21-9-5-6-10-22(21)28-23-12-11-19(27)17-24(23)29-25/h3-12,17H,13-16H2,1-2H3,(H-,28,29,30,33)
InChIKeyFAQLFLGAZXAIDV-UHFFFAOYSA-N
MW459.98 g/mol
LogP4.27
Rot. Bonds2

About (1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate

(1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate (PubChem CID 135796606) has the molecular formula C26H26ClN5O and a molecular weight of 459.98 g/mol. Its IUPAC name is (1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate.

Molecular Properties

Compound Name(1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate
PubChem CID135796606
Molecular FormulaC26H26ClN5O
Molecular Weight459.98 g/mol
Exact Mass459.18
IUPAC Name(1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate
SMILESCc1ccccc1/C([O-])=N/[N+]1(C)CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C26H26ClN5O/c1-18-7-3-4-8-20(18)26(33)30-32(2)15-13-31(14-16-32)25-21-9-5-6-10-22(21)28-23-12-11-19(27)17-24(23)29-25/h3-12,17H,13-16H2,1-2H3,(H-,28,29,30,33)
InChIKeyFAQLFLGAZXAIDV-UHFFFAOYSA-N
XLogP4.27
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate with MolForge

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Related Compounds

3-chloro-6-(4-methyl-4-sulfanylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine
CID 137072171
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135409468
3-chloro-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]benzamide
CID 135796603
N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide
CID 135749866
3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912046
N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-3-hydroxybenzamide
CID 135796657
N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-4-(trifluoromethyl)benzamide
CID 135796614
N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-5-phenylpentanamide
CID 135749872
3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912033
3-chloro-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135858215
3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135470431
4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one
CID 137224430

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate?
The IUPAC name of (1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate (CID 135796606) is (1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate.
What is the SMILES notation for (1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate?
The canonical SMILES for (1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate is Cc1ccccc1/C([O-])=N/[N+]1(C)CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1.
What is the InChIKey of (1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate?
The InChIKey is FAQLFLGAZXAIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O/c1-18-7-3-4-8-20(18)26(33)30-32(2)15-13-31(14-16-32)25-21-9-5-6-10-22(21)28-23-12-11-19(27)17-24(23)29-25/h3-12,17H,13-16H2,1-2H3,(H-,28,29,30,33).
What are the key properties of (1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate?
(1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate has a molecular weight of 459.98 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate is sourced from PubChem (CID 135796606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).