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

C26H27ClN5O+ — CID 135749866

IUPACN-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide
SMILESC[N+]1(NC(=O)Cc2ccccc2)CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C26H26ClN5O/c1-32(30-25(33)17-19-7-3-2-4-8-19)15-13-31(14-16-32)26-21-9-5-6-10-22(21)28-23-12-11-20(27)18-24(23)29-26/h2-12,18H,13-17H2,1H3,(H-,28,29,30,33)/p+1
InChIKeyIMWWWMNVKHQXNO-UHFFFAOYSA-O
MW460.99 g/mol
LogP4.51
Rot. Bonds3

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

N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide (PubChem CID 135749866) has the molecular formula C26H27ClN5O+ and a molecular weight of 460.99 g/mol. Its IUPAC name is N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide
PubChem CID135749866
Molecular FormulaC26H27ClN5O+
Molecular Weight460.99 g/mol
Exact Mass460.19
IUPAC NameN-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide
SMILESC[N+]1(NC(=O)Cc2ccccc2)CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C26H26ClN5O/c1-32(30-25(33)17-19-7-3-2-4-8-19)15-13-31(14-16-32)26-21-9-5-6-10-22(21)28-23-12-11-20(27)18-24(23)29-26/h2-12,18H,13-17H2,1H3,(H-,28,29,30,33)/p+1
InChIKeyIMWWWMNVKHQXNO-UHFFFAOYSA-O
XLogP4.51
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 54.51
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

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]-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-(4-methyl-4-sulfanylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine
CID 137072171
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-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912046
3-[[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]methoxy]-2-(methylamino)propanoic acid
CID 135907746
(1Z)-N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-methylbenzenecarboximidate
CID 135796606
3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912033
pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
CID 135589823
methyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate
CID 135907754

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide?
The IUPAC name of N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide (CID 135749866) is N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide.
What is the SMILES notation for N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide?
The canonical SMILES for N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide is C[N+]1(NC(=O)Cc2ccccc2)CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1.
What is the InChIKey of N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide?
The InChIKey is IMWWWMNVKHQXNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26ClN5O/c1-32(30-25(33)17-19-7-3-2-4-8-19)15-13-31(14-16-32)26-21-9-5-6-10-22(21)28-23-12-11-20(27)18-24(23)29-26/h2-12,18H,13-17H2,1H3,(H-,28,29,30,33)/p+1.
What are the key properties of N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide?
N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide has a molecular weight of 460.99 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide is sourced from PubChem (CID 135749866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).