11H-benzo[b][1,4]benzodiazepin-6-yl(cyclohexyl)azanium chloride

C19H22ClN3 — CID 136711480

IUPAC11H-benzo[b][1,4]benzodiazepin-6-yl(cyclohexyl)azanium chloride
SMILES[Cl-].c1ccc2c(c1)N=C([NH2+]C1CCCCC1)c1ccccc1N2
InChIInChI=1S/C19H21N3.ClH/c1-2-8-14(9-3-1)20-19-15-10-4-5-11-16(15)21-17-12-6-7-13-18(17)22-19;/h4-7,10-14,21H,1-3,8-9H2,(H,20,22);1H
InChIKeyDLOOWAYSCOPFIR-UHFFFAOYSA-N
MW327.86 g/mol
LogP0.72
Rot. Bonds1

About 11H-benzo[b][1,4]benzodiazepin-6-yl(cyclohexyl)azanium chloride

11H-benzo[b][1,4]benzodiazepin-6-yl(cyclohexyl)azanium chloride (PubChem CID 136711480) has the molecular formula C19H22ClN3 and a molecular weight of 327.86 g/mol. Its IUPAC name is 11H-benzo[b][1,4]benzodiazepin-6-yl(cyclohexyl)azanium chloride.

Molecular Properties

Compound Name11H-benzo[b][1,4]benzodiazepin-6-yl(cyclohexyl)azanium chloride
PubChem CID136711480
Molecular FormulaC19H22ClN3
Molecular Weight327.86 g/mol
Exact Mass327.15
IUPAC Name11H-benzo[b][1,4]benzodiazepin-6-yl(cyclohexyl)azanium chloride
SMILES[Cl-].c1ccc2c(c1)N=C([NH2+]C1CCCCC1)c1ccccc1N2
InChIInChI=1S/C19H21N3.ClH/c1-2-8-14(9-3-1)20-19-15-10-4-5-11-16(15)21-17-12-6-7-13-18(17)22-19;/h4-7,10-14,21H,1-3,8-9H2,(H,20,22);1H
InChIKeyDLOOWAYSCOPFIR-UHFFFAOYSA-N
XLogP0.72
TPSA41.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-11H-benzo[b][1,4]benzodiazepine
CID 13357153
spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] chloride
CID 21240415
cyclohexanol;10H-phenothiazine
CID 144921542
ethyl 2-[4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-1H-1,5-benzodiazepin-2-yl]acetate
CID 53061096
(5-cycloheptyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl) acetate
CID 135829360
3-cyclohexylimino-1H-indol-2-one
CID 135536870
(3E)-3-(cyclohexylmethylidene)-1H-indole-2-thione
CID 54671701
cyclopentane;3-(cyclopentylmethylidene)-1H-indol-2-one;iron(2+)
CID 154701298
cyclohexyl-(12,13-dihydro-7H-benzo[d][1,3]benzodiazonin-6-yl)-phenylphosphane
CID 102585015
3a,5-dihydro-3H-imidazo[4,5-c]quinoline-2,4-dione
CID 138115458
7H-benzo[d][1,3]benzodiazepin-6-yl(dimethyl)azanium chloride
CID 17838
4-(2-hydroxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 3741669

Frequently Asked Questions

What is the IUPAC name of 11H-benzo[b][1,4]benzodiazepin-6-yl(cyclohexyl)azanium chloride?
The IUPAC name of 11H-benzo[b][1,4]benzodiazepin-6-yl(cyclohexyl)azanium chloride (CID 136711480) is 11H-benzo[b][1,4]benzodiazepin-6-yl(cyclohexyl)azanium chloride.
What is the SMILES notation for 11H-benzo[b][1,4]benzodiazepin-6-yl(cyclohexyl)azanium chloride?
The canonical SMILES for 11H-benzo[b][1,4]benzodiazepin-6-yl(cyclohexyl)azanium chloride is [Cl-].c1ccc2c(c1)N=C([NH2+]C1CCCCC1)c1ccccc1N2.
What is the InChIKey of 11H-benzo[b][1,4]benzodiazepin-6-yl(cyclohexyl)azanium chloride?
The InChIKey is DLOOWAYSCOPFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3.ClH/c1-2-8-14(9-3-1)20-19-15-10-4-5-11-16(15)21-17-12-6-7-13-18(17)22-19;/h4-7,10-14,21H,1-3,8-9H2,(H,20,22);1H.
What are the key properties of 11H-benzo[b][1,4]benzodiazepin-6-yl(cyclohexyl)azanium chloride?
11H-benzo[b][1,4]benzodiazepin-6-yl(cyclohexyl)azanium chloride has a molecular weight of 327.86 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11H-benzo[b][1,4]benzodiazepin-6-yl(cyclohexyl)azanium chloride is sourced from PubChem (CID 136711480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).