N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]acetamide

C23H21N3O3 — CID 54586751

IUPACN-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]acetamide
SMILESCC(=O)NCCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C23H21N3O3/c1-13(27)25-8-9-29-15-5-7-16-18(11-15)23(2,3)22-20(21(16)28)17-6-4-14(12-24)10-19(17)26-22/h4-7,10-11,26H,8-9H2,1-3H3,(H,25,27)
InChIKeyJBVFMIKHPRYXDF-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.42
Rot. Bonds4

About N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]acetamide

N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]acetamide (PubChem CID 54586751) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]acetamide
PubChem CID54586751
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC NameN-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]acetamide
SMILESCC(=O)NCCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C23H21N3O3/c1-13(27)25-8-9-29-15-5-7-16-18(11-15)23(2,3)22-20(21(16)28)17-6-4-14(12-24)10-19(17)26-22/h4-7,10-11,26H,8-9H2,1-3H3,(H,25,27)
InChIKeyJBVFMIKHPRYXDF-UHFFFAOYSA-N
XLogP3.42
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(2-methoxyethoxy)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834055
8-[2-(butan-2-ylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834283
6,6-dimethyl-11-oxo-8-[2-(pentan-2-ylamino)ethoxy]-5H-benzo[b]carbazole-3-carbonitrile
CID 134375405
tert-butyl N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethylsulfamoyl]carbamate
CID 66834149
8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66833887
1-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]piperidine-4-carboxylic acid
CID 142767150
8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 54584815
3-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-9-yl)oxy]ethoxy]propanoic acid
CID 66835027
N-(2-aminoethyl)-3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide
CID 66834421
tert-butyl N-[2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]carbamate
CID 70195542
8-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834106
3-cyano-N-(1,3-dihydroxypropan-2-yl)-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-8-carboxamide
CID 66834824

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]acetamide?
The IUPAC name of N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]acetamide (CID 54586751) is N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]acetamide.
What is the SMILES notation for N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]acetamide?
The canonical SMILES for N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]acetamide is CC(=O)NCCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]acetamide?
The InChIKey is JBVFMIKHPRYXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-13(27)25-8-9-29-15-5-7-16-18(11-15)23(2,3)22-20(21(16)28)17-6-4-14(12-24)10-19(17)26-22/h4-7,10-11,26H,8-9H2,1-3H3,(H,25,27).
What are the key properties of N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]acetamide?
N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]acetamide has a molecular weight of 387.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]acetamide is sourced from PubChem (CID 54586751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).