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

C25H24Cl2N5O+ — CID 135796603

IUPAC3-chloro-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]benzamide
SMILESC[N+]1(NC(=O)c2cccc(Cl)c2)CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C25H23Cl2N5O/c1-32(30-25(33)17-5-4-6-18(26)15-17)13-11-31(12-14-32)24-20-7-2-3-8-21(20)28-22-10-9-19(27)16-23(22)29-24/h2-10,15-16H,11-14H2,1H3,(H-,28,29,30,33)/p+1
InChIKeyXIZBFAGYRPSONJ-UHFFFAOYSA-O
MW481.41 g/mol
LogP5.24
Rot. Bonds2

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

3-chloro-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]benzamide (PubChem CID 135796603) has the molecular formula C25H24Cl2N5O+ and a molecular weight of 481.41 g/mol. Its IUPAC name is 3-chloro-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]benzamide
PubChem CID135796603
Molecular FormulaC25H24Cl2N5O+
Molecular Weight481.41 g/mol
Exact Mass480.14
IUPAC Name3-chloro-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]benzamide
SMILESC[N+]1(NC(=O)c2cccc(Cl)c2)CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C25H23Cl2N5O/c1-32(30-25(33)17-5-4-6-18(26)15-17)13-11-31(12-14-32)24-20-7-2-3-8-21(20)28-22-10-9-19(27)16-23(22)29-24/h2-10,15-16H,11-14H2,1H3,(H-,28,29,30,33)/p+1
InChIKeyXIZBFAGYRPSONJ-UHFFFAOYSA-O
XLogP5.24
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.41
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135409468
3-[[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]methoxy]-2-(methylamino)propanoic acid
CID 135907746
3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912046
pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
CID 135589823
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
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
phenyl 4-(3-methyl-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
CID 143453803

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]benzamide?
The IUPAC name of 3-chloro-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]benzamide (CID 135796603) is 3-chloro-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]benzamide?
The canonical SMILES for 3-chloro-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]benzamide is C[N+]1(NC(=O)c2cccc(Cl)c2)CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1.
What is the InChIKey of 3-chloro-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]benzamide?
The InChIKey is XIZBFAGYRPSONJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23Cl2N5O/c1-32(30-25(33)17-5-4-6-18(26)15-17)13-11-31(12-14-32)24-20-7-2-3-8-21(20)28-22-10-9-19(27)16-23(22)29-24/h2-10,15-16H,11-14H2,1H3,(H-,28,29,30,33)/p+1.
What are the key properties of 3-chloro-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]benzamide?
3-chloro-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]benzamide has a molecular weight of 481.41 g/mol, XLogP of 5.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]benzamide is sourced from PubChem (CID 135796603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).