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'}

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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).