4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide

C25H30N2O4 — CID 155223537

IUPAC4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide
SMILESCOCCCOCCNC(=O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=1S/C25H30N2O4/c1-30-16-6-17-31-18-15-26-24(28)13-14-25(29)27-19-22-9-3-2-7-20(22)11-12-21-8-4-5-10-23(21)27/h2-5,7-12H,6,13-19H2,1H3,(H,26,28)/b12-11-
InChIKeyCXFAJAVQTSNHGA-QXMHVHEDSA-N
MW422.53 g/mol
LogP3.65
Rot. Bonds10

About 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide

4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide (PubChem CID 155223537) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide
PubChem CID155223537
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide
SMILESCOCCCOCCNC(=O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=1S/C25H30N2O4/c1-30-16-6-17-31-18-15-26-24(28)13-14-25(29)27-19-22-9-3-2-7-20(22)11-12-21-8-4-5-10-23(21)27/h2-5,7-12H,6,13-19H2,1H3,(H,26,28)/b12-11-
InChIKeyCXFAJAVQTSNHGA-QXMHVHEDSA-N
XLogP3.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid
CID 163632869
N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-5-oxohexanamide
CID 130283966
5-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentanoic acid
CID 167035217
methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate
CID 166973642
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide
CID 174249183
6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid
CID 145199398
(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]-3-methylbutoxy]-4-methylpentanoate
CID 171849267
6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-(2-methylpropyl)-6-oxohexanamide
CID 170972321
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-(1-oxopropan-2-yl)butanamide
CID 142450263
N-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 176682037
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-(2-ethoxyethyl)-4-oxobutanamide
CID 146607976
1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-(propan-2-ylamino)propan-1-one
CID 146395638

Frequently Asked Questions

What is the IUPAC name of 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide?
The IUPAC name of 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide (CID 155223537) is 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide?
The canonical SMILES for 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide is COCCCOCCNC(=O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21.
What is the InChIKey of 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide?
The InChIKey is CXFAJAVQTSNHGA-QXMHVHEDSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-30-16-6-17-31-18-15-26-24(28)13-14-25(29)27-19-22-9-3-2-7-20(22)11-12-21-8-4-5-10-23(21)27/h2-5,7-12H,6,13-19H2,1H3,(H,26,28)/b12-11-.
What are the key properties of 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide?
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide has a molecular weight of 422.53 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide is sourced from PubChem (CID 155223537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).