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

C26H27ClN4 — CID 135470431

IUPAC3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
SMILESClc1ccc2c(c1)N=C(N1CCN(CCCc3ccccc3)CC1)c1ccccc1N2
InChIInChI=1S/C26H27ClN4/c27-21-12-13-24-25(19-21)29-26(22-10-4-5-11-23(22)28-24)31-17-15-30(16-18-31)14-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-13,19,28H,6,9,14-18H2
InChIKeyCWQLBTGSTLYWKH-UHFFFAOYSA-N
MW430.98 g/mol
LogP5.73
Rot. Bonds4

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

3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine (PubChem CID 135470431) has the molecular formula C26H27ClN4 and a molecular weight of 430.98 g/mol. Its IUPAC name is 3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
PubChem CID135470431
Molecular FormulaC26H27ClN4
Molecular Weight430.98 g/mol
Exact Mass430.19
IUPAC Name3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
SMILESClc1ccc2c(c1)N=C(N1CCN(CCCc3ccccc3)CC1)c1ccccc1N2
InChIInChI=1S/C26H27ClN4/c27-21-12-13-24-25(19-21)29-26(22-10-4-5-11-23(22)28-24)31-17-15-30(16-18-31)14-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-13,19,28H,6,9,14-18H2
InChIKeyCWQLBTGSTLYWKH-UHFFFAOYSA-N
XLogP5.73
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride
CID 135960084
3-chloro-6-[4-[3-(4-chlorophenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135869911
3-chloro-6-[4-[3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135883339
6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride
CID 135883329
3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912046
3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912033
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135409468
4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one
CID 137224430
N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-5-phenylpentanamide
CID 135749872
methyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate
CID 135907754
3-chloro-6-(4-methyl-4-sulfanylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine
CID 137072171
N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide
CID 135749866

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine (CID 135470431) is 3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine is Clc1ccc2c(c1)N=C(N1CCN(CCCc3ccccc3)CC1)c1ccccc1N2.
What is the InChIKey of 3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is CWQLBTGSTLYWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4/c27-21-12-13-24-25(19-21)29-26(22-10-4-5-11-23(22)28-24)31-17-15-30(16-18-31)14-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-13,19,28H,6,9,14-18H2.
What are the key properties of 3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine?
3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 430.98 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 135470431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).