8-[2-(butan-2-ylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C25H27N3O2 — CID 66834283

IUPAC8-[2-(butan-2-ylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCC(C)NCCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C25H27N3O2/c1-5-15(2)27-10-11-30-17-7-9-18-20(13-17)25(3,4)24-22(23(18)29)19-8-6-16(14-26)12-21(19)28-24/h6-9,12-13,15,27-28H,5,10-11H2,1-4H3
InChIKeyVUXJQPQSZJIJDX-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.68
Rot. Bonds6

About 8-[2-(butan-2-ylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

8-[2-(butan-2-ylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 66834283) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 8-[2-(butan-2-ylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name8-[2-(butan-2-ylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID66834283
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name8-[2-(butan-2-ylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCC(C)NCCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C25H27N3O2/c1-5-15(2)27-10-11-30-17-7-9-18-20(13-17)25(3,4)24-22(23(18)29)19-8-6-16(14-26)12-21(19)28-24/h6-9,12-13,15,27-28H,5,10-11H2,1-4H3
InChIKeyVUXJQPQSZJIJDX-UHFFFAOYSA-N
XLogP4.68
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.68
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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Frequently Asked Questions

What is the IUPAC name of 8-[2-(butan-2-ylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 8-[2-(butan-2-ylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 66834283) is 8-[2-(butan-2-ylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 8-[2-(butan-2-ylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 8-[2-(butan-2-ylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CCC(C)NCCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 8-[2-(butan-2-ylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is VUXJQPQSZJIJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-5-15(2)27-10-11-30-17-7-9-18-20(13-17)25(3,4)24-22(23(18)29)19-8-6-16(14-26)12-21(19)28-24/h6-9,12-13,15,27-28H,5,10-11H2,1-4H3.
What are the key properties of 8-[2-(butan-2-ylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
8-[2-(butan-2-ylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 401.51 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(butan-2-ylamino)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 66834283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).