5-acetyl-N-(2-methoxyethyl)-6H-benzo[c][1]benzazocine-9-carboxamide

C21H22N2O3 — CID 69196310

IUPAC5-acetyl-N-(2-methoxyethyl)-6H-benzo[c][1]benzazocine-9-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)C=Cc1ccccc1N(C(C)=O)C2
InChIInChI=1S/C21H22N2O3/c1-15(24)23-14-19-10-9-18(21(25)22-11-12-26-2)13-17(19)8-7-16-5-3-4-6-20(16)23/h3-10,13H,11-12,14H2,1-2H3,(H,22,25)
InChIKeyWSBCQMGXPLGTTA-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.10
Rot. Bonds4

About 5-acetyl-N-(2-methoxyethyl)-6H-benzo[c][1]benzazocine-9-carboxamide

5-acetyl-N-(2-methoxyethyl)-6H-benzo[c][1]benzazocine-9-carboxamide (PubChem CID 69196310) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 5-acetyl-N-(2-methoxyethyl)-6H-benzo[c][1]benzazocine-9-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-(2-methoxyethyl)-6H-benzo[c][1]benzazocine-9-carboxamide
PubChem CID69196310
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name5-acetyl-N-(2-methoxyethyl)-6H-benzo[c][1]benzazocine-9-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)C=Cc1ccccc1N(C(C)=O)C2
InChIInChI=1S/C21H22N2O3/c1-15(24)23-14-19-10-9-18(21(25)22-11-12-26-2)13-17(19)8-7-16-5-3-4-6-20(16)23/h3-10,13H,11-12,14H2,1-2H3,(H,22,25)
InChIKeyWSBCQMGXPLGTTA-UHFFFAOYSA-N
XLogP3.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-[(11Z)-9-(methylsulfonylmethoxy)-6H-benzo[c][1]benzazocin-5-yl]ethanone
CID 59772424
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide
CID 155223537
methyl N-[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]carbamate
CID 166973642
3-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-(2-methoxyethyl)benzamide
CID 109052567
N-(2-methoxyethyl)-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 134805414
N-(2-methoxyethyl)-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 99969655
1-[9-(5-propan-2-yl-1,3-oxazol-2-yl)-6H-benzo[c][1]benzazocin-5-yl]ethanone
CID 68892180
1-[9-[6-[4-(dimethylamino)butoxy]-2-pyridinyl]-6H-benzo[c][1]benzazocin-5-yl]ethanone
CID 69195575
4-(4-aminophenyl)-N-(2-methoxyethyl)benzamide
CID 91665664
3-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,3-dicarboxamide
CID 109052487
3-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]-N-(2-methoxyethyl)benzamide
CID 54836165
1-[(11Z)-5H-pyrido[3,2-c][1]benzazocin-6-yl]ethanone
CID 11345701

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-(2-methoxyethyl)-6H-benzo[c][1]benzazocine-9-carboxamide?
The IUPAC name of 5-acetyl-N-(2-methoxyethyl)-6H-benzo[c][1]benzazocine-9-carboxamide (CID 69196310) is 5-acetyl-N-(2-methoxyethyl)-6H-benzo[c][1]benzazocine-9-carboxamide.
What is the SMILES notation for 5-acetyl-N-(2-methoxyethyl)-6H-benzo[c][1]benzazocine-9-carboxamide?
The canonical SMILES for 5-acetyl-N-(2-methoxyethyl)-6H-benzo[c][1]benzazocine-9-carboxamide is COCCNC(=O)c1ccc2c(c1)C=Cc1ccccc1N(C(C)=O)C2.
What is the InChIKey of 5-acetyl-N-(2-methoxyethyl)-6H-benzo[c][1]benzazocine-9-carboxamide?
The InChIKey is WSBCQMGXPLGTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-15(24)23-14-19-10-9-18(21(25)22-11-12-26-2)13-17(19)8-7-16-5-3-4-6-20(16)23/h3-10,13H,11-12,14H2,1-2H3,(H,22,25).
What are the key properties of 5-acetyl-N-(2-methoxyethyl)-6H-benzo[c][1]benzazocine-9-carboxamide?
5-acetyl-N-(2-methoxyethyl)-6H-benzo[c][1]benzazocine-9-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-(2-methoxyethyl)-6H-benzo[c][1]benzazocine-9-carboxamide is sourced from PubChem (CID 69196310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).