11-[2-[4-[4-(ethylamino)butyl]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one

C27H29N3O2 — CID 10574498

IUPAC11-[2-[4-[4-(ethylamino)butyl]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCCNCCCCc1ccc(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)cc1
InChIInChI=1S/C27H29N3O2/c1-2-28-18-8-7-9-20-14-16-21(17-15-20)19-26(31)30-24-12-5-3-10-22(24)27(32)29-23-11-4-6-13-25(23)30/h3-6,10-17,28H,2,7-9,18-19H2,1H3,(H,29,32)
InChIKeyUPKCZKOXWZGGEK-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.09
Rot. Bonds8

About 11-[2-[4-[4-(ethylamino)butyl]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one

11-[2-[4-[4-(ethylamino)butyl]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 10574498) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 11-[2-[4-[4-(ethylamino)butyl]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[2-[4-[4-(ethylamino)butyl]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID10574498
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name11-[2-[4-[4-(ethylamino)butyl]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCCNCCCCc1ccc(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)cc1
InChIInChI=1S/C27H29N3O2/c1-2-28-18-8-7-9-20-14-16-21(17-15-20)19-26(31)30-24-12-5-3-10-22(24)27(32)29-23-11-4-6-13-25(23)30/h3-6,10-17,28H,2,7-9,18-19H2,1H3,(H,29,32)
InChIKeyUPKCZKOXWZGGEK-UHFFFAOYSA-N
XLogP5.09
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-[2-[4-[4-(ethylamino)butyl]piperidin-1-yl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 10365639
11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-9-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one
CID 10790671
11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 20802897
11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-7-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one
CID 10528476
3-chloro-11-[2-[4-[4-(dipropylamino)butyl]phenyl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 10792052
N-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide
CID 10647988
11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 11744446
11-[2-[4-[3-(4-phenylpiperidin-1-yl)propoxy]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 10602639
N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]propanamide
CID 155551903
11-[2-[6-[methyl-[8-[methyl-[6-[[2-oxo-2-(5-oxo-6H-pyrido[3,2-c][1,5]benzodiazepin-11-yl)ethyl]amino]hexyl]amino]octyl]amino]hexylamino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
CID 10557581
3-chloro-11-[6-[(3,4-dimethoxyphenyl)methylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 110169355
3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride
CID 110168917

Frequently Asked Questions

What is the IUPAC name of 11-[2-[4-[4-(ethylamino)butyl]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[2-[4-[4-(ethylamino)butyl]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one (CID 10574498) is 11-[2-[4-[4-(ethylamino)butyl]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[2-[4-[4-(ethylamino)butyl]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[2-[4-[4-(ethylamino)butyl]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one is CCNCCCCc1ccc(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)cc1.
What is the InChIKey of 11-[2-[4-[4-(ethylamino)butyl]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is UPKCZKOXWZGGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-2-28-18-8-7-9-20-14-16-21(17-15-20)19-26(31)30-24-12-5-3-10-22(24)27(32)29-23-11-4-6-13-25(23)30/h3-6,10-17,28H,2,7-9,18-19H2,1H3,(H,29,32).
What are the key properties of 11-[2-[4-[4-(ethylamino)butyl]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
11-[2-[4-[4-(ethylamino)butyl]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 427.55 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[4-[4-(ethylamino)butyl]phenyl]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 10574498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).