3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine

C25H25ClN4 — CID 136912046

IUPAC3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
SMILESCc1ccc(CN2CCN(C3=Nc4cc(Cl)ccc4Nc4ccccc43)CC2)cc1
InChIInChI=1S/C25H25ClN4/c1-18-6-8-19(9-7-18)17-29-12-14-30(15-13-29)25-21-4-2-3-5-22(21)27-23-11-10-20(26)16-24(23)28-25/h2-11,16,27H,12-15,17H2,1H3
InChIKeyJGLQEPZCTVZANI-UHFFFAOYSA-N
MW416.96 g/mol
LogP5.60
Rot. Bonds2

About 3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine

3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine (PubChem CID 136912046) has the molecular formula C25H25ClN4 and a molecular weight of 416.96 g/mol. Its IUPAC name is 3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
PubChem CID136912046
Molecular FormulaC25H25ClN4
Molecular Weight416.96 g/mol
Exact Mass416.18
IUPAC Name3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
SMILESCc1ccc(CN2CCN(C3=Nc4cc(Cl)ccc4Nc4ccccc43)CC2)cc1
InChIInChI=1S/C25H25ClN4/c1-18-6-8-19(9-7-18)17-29-12-14-30(15-13-29)25-21-4-2-3-5-22(21)27-23-11-10-20(26)16-24(23)28-25/h2-11,16,27H,12-15,17H2,1H3
InChIKeyJGLQEPZCTVZANI-UHFFFAOYSA-N
XLogP5.60
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.96
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912033
4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one
CID 137224430
3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135470431
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135409468
3-chloro-6-[4-[3-(4-chlorophenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135869911
3-chloro-6-(4-methyl-4-sulfanylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine
CID 137072171
3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride
CID 135960084
3-chloro-6-[4-[3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135883339
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
6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride
CID 135883329
N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide
CID 135749866
3-[[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]methoxy]-2-(methylamino)propanoic acid
CID 135907746

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine (CID 136912046) is 3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine is Cc1ccc(CN2CCN(C3=Nc4cc(Cl)ccc4Nc4ccccc43)CC2)cc1.
What is the InChIKey of 3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is JGLQEPZCTVZANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4/c1-18-6-8-19(9-7-18)17-29-12-14-30(15-13-29)25-21-4-2-3-5-22(21)27-23-11-10-20(26)16-24(23)28-25/h2-11,16,27H,12-15,17H2,1H3.
What are the key properties of 3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 416.96 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 136912046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).