2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid

C25H28N2O6 — CID 163632869

IUPAC2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C=Cc2ccccc21
InChIInChI=1S/C25H28N2O6/c28-23(26-13-14-32-15-16-33-18-25(30)31)11-12-24(29)27-17-21-7-2-1-5-19(21)9-10-20-6-3-4-8-22(20)27/h1-10H,11-18H2,(H,26,28)(H,30,31)
InChIKeyHXQCNUBZKDQCGL-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.72
Rot. Bonds11

About 2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid

2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid (PubChem CID 163632869) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid
PubChem CID163632869
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C=Cc2ccccc21
InChIInChI=1S/C25H28N2O6/c28-23(26-13-14-32-15-16-33-18-25(30)31)11-12-24(29)27-17-21-7-2-1-5-19(21)9-10-20-6-3-4-8-22(20)27/h1-10H,11-18H2,(H,26,28)(H,30,31)
InChIKeyHXQCNUBZKDQCGL-UHFFFAOYSA-N
XLogP2.72
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide
CID 155223537
5-[[4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentanoic acid
CID 167035217
N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-5-oxohexanamide
CID 130283966
methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate
CID 166973642
N-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide
CID 166530668
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-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]-4-oxobutanamide
CID 174249183
2-[[[(3S)-3-[[(4R)-4-[3-[2-[2-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-carboxybutanoyl]amino]-3-carboxypropoxy]-hydroxy-phosphanylidene-λ5-phosphanyl]amino]pentanedioic acid
CID 137380840
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
CID 134575384
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 167312854
N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide
CID 170930390
N-[3-(6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-2,2,2-trifluoroacetamide
CID 171338263

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid (CID 163632869) is 2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid is O=C(O)COCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C=Cc2ccccc21.
What is the InChIKey of 2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid?
The InChIKey is HXQCNUBZKDQCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c28-23(26-13-14-32-15-16-33-18-25(30)31)11-12-24(29)27-17-21-7-2-1-5-19(21)9-10-20-6-3-4-8-22(20)27/h1-10H,11-18H2,(H,26,28)(H,30,31).
What are the key properties of 2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid?
2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid has a molecular weight of 452.51 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 163632869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).