6-(4-butylanilino)benzo[e]perimidin-7-one

C25H21N3O — CID 4202633

IUPAC6-(4-butylanilino)benzo[e]perimidin-7-one
SMILESCCCCc1ccc(Nc2ccc3ncnc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C25H21N3O/c1-2-3-6-16-9-11-17(12-10-16)28-21-14-13-20-22-23(21)25(29)19-8-5-4-7-18(19)24(22)27-15-26-20/h4-5,7-15,28H,2-3,6H2,1H3
InChIKeyZZTZLMNLTROZLV-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.93
Rot. Bonds5

About 6-(4-butylanilino)benzo[e]perimidin-7-one

6-(4-butylanilino)benzo[e]perimidin-7-one (PubChem CID 4202633) has the molecular formula C25H21N3O and a molecular weight of 379.46 g/mol. Its IUPAC name is 6-(4-butylanilino)benzo[e]perimidin-7-one.

Molecular Properties

Compound Name6-(4-butylanilino)benzo[e]perimidin-7-one
PubChem CID4202633
Molecular FormulaC25H21N3O
Molecular Weight379.46 g/mol
Exact Mass379.17
IUPAC Name6-(4-butylanilino)benzo[e]perimidin-7-one
SMILESCCCCc1ccc(Nc2ccc3ncnc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C25H21N3O/c1-2-3-6-16-9-11-17(12-10-16)28-21-14-13-20-22-23(21)25(29)19-8-5-4-7-18(19)24(22)27-15-26-20/h4-5,7-15,28H,2-3,6H2,1H3
InChIKeyZZTZLMNLTROZLV-UHFFFAOYSA-N
XLogP5.93
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-butylanilino)benzo[e]perimidin-7-one?
The IUPAC name of 6-(4-butylanilino)benzo[e]perimidin-7-one (CID 4202633) is 6-(4-butylanilino)benzo[e]perimidin-7-one.
What is the SMILES notation for 6-(4-butylanilino)benzo[e]perimidin-7-one?
The canonical SMILES for 6-(4-butylanilino)benzo[e]perimidin-7-one is CCCCc1ccc(Nc2ccc3ncnc4c3c2C(=O)c2ccccc2-4)cc1.
What is the InChIKey of 6-(4-butylanilino)benzo[e]perimidin-7-one?
The InChIKey is ZZTZLMNLTROZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O/c1-2-3-6-16-9-11-17(12-10-16)28-21-14-13-20-22-23(21)25(29)19-8-5-4-7-18(19)24(22)27-15-26-20/h4-5,7-15,28H,2-3,6H2,1H3.
What are the key properties of 6-(4-butylanilino)benzo[e]perimidin-7-one?
6-(4-butylanilino)benzo[e]perimidin-7-one has a molecular weight of 379.46 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butylanilino)benzo[e]perimidin-7-one is sourced from PubChem (CID 4202633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).