11-(4-aminobutyl)-9-chloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[b][1,4]benzodiazepin-6-one

C24H32ClN3O4 — CID 155368234

IUPAC11-(4-aminobutyl)-9-chloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[b][1,4]benzodiazepin-6-one
SMILESCOCCOCCOCCN1C(=O)c2ccc(Cl)cc2N(CCCCN)c2ccccc21
InChIInChI=1S/C24H32ClN3O4/c1-30-14-15-32-17-16-31-13-12-28-22-7-3-2-6-21(22)27(11-5-4-10-26)23-18-19(25)8-9-20(23)24(28)29/h2-3,6-9,18H,4-5,10-17,26H2,1H3
InChIKeyMPBYBTAEEIFSSZ-UHFFFAOYSA-N
MW461.99 g/mol
LogP3.86
Rot. Bonds13

About 11-(4-aminobutyl)-9-chloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[b][1,4]benzodiazepin-6-one

11-(4-aminobutyl)-9-chloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[b][1,4]benzodiazepin-6-one (PubChem CID 155368234) has the molecular formula C24H32ClN3O4 and a molecular weight of 461.99 g/mol. Its IUPAC name is 11-(4-aminobutyl)-9-chloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-(4-aminobutyl)-9-chloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[b][1,4]benzodiazepin-6-one
PubChem CID155368234
Molecular FormulaC24H32ClN3O4
Molecular Weight461.99 g/mol
Exact Mass461.21
IUPAC Name11-(4-aminobutyl)-9-chloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[b][1,4]benzodiazepin-6-one
SMILESCOCCOCCOCCN1C(=O)c2ccc(Cl)cc2N(CCCCN)c2ccccc21
InChIInChI=1S/C24H32ClN3O4/c1-30-14-15-32-17-16-31-13-12-28-22-7-3-2-6-21(22)27(11-5-4-10-26)23-18-19(25)8-9-20(23)24(28)29/h2-3,6-9,18H,4-5,10-17,26H2,1H3
InChIKeyMPBYBTAEEIFSSZ-UHFFFAOYSA-N
XLogP3.86
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-(4-aminobutyl)-9-chloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[b][1,4]benzodiazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-(3-aminopropyl)-2-chloro-5-(2-hydroxyethyl)benzo[b][1,4]benzodiazepin-6-one
CID 155368170
6,13-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 102139603
6-chloro-1-[2-(2-hydroxyethoxy)ethyl]indole-2,3-dione
CID 61357091
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate
CID 130177397
tert-butyl N-[4-(9-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 166010077
4-chloro-1-[3-(2-methoxyethoxy)propyl]indole-2,3-dione
CID 103410240
methyl 4-(6-chloro-2,3-dioxoindol-1-yl)butanoate
CID 55138801
tert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 166010167
1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,4-dihydroquinoxalin-2-one
CID 104566166
4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 175709549
2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 12692562
6-chloro-1-(5-oxohexyl)indole-2,3-dione
CID 62023661

Frequently Asked Questions

What is the IUPAC name of 11-(4-aminobutyl)-9-chloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-(4-aminobutyl)-9-chloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[b][1,4]benzodiazepin-6-one (CID 155368234) is 11-(4-aminobutyl)-9-chloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-(4-aminobutyl)-9-chloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-(4-aminobutyl)-9-chloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[b][1,4]benzodiazepin-6-one is COCCOCCOCCN1C(=O)c2ccc(Cl)cc2N(CCCCN)c2ccccc21.
What is the InChIKey of 11-(4-aminobutyl)-9-chloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is MPBYBTAEEIFSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O4/c1-30-14-15-32-17-16-31-13-12-28-22-7-3-2-6-21(22)27(11-5-4-10-26)23-18-19(25)8-9-20(23)24(28)29/h2-3,6-9,18H,4-5,10-17,26H2,1H3.
What are the key properties of 11-(4-aminobutyl)-9-chloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[b][1,4]benzodiazepin-6-one?
11-(4-aminobutyl)-9-chloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 461.99 g/mol, XLogP of 3.86, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-aminobutyl)-9-chloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 155368234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).