(4-bromophenyl)-[4-[6-(but-3-enylamino)hexoxy]-2-(methylamino)phenyl]methanone

C24H31BrN2O2 — CID 70184437

IUPAC(4-bromophenyl)-[4-[6-(but-3-enylamino)hexoxy]-2-(methylamino)phenyl]methanone
SMILESC=CCCNCCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(NC)c1
InChIInChI=1S/C24H31BrN2O2/c1-3-4-15-27-16-7-5-6-8-17-29-21-13-14-22(23(18-21)26-2)24(28)19-9-11-20(25)12-10-19/h3,9-14,18,26-27H,1,4-8,15-17H2,2H3
InChIKeyQWVSDRXQDHTMIT-UHFFFAOYSA-N
MW459.43 g/mol
LogP5.83
Rot. Bonds14

About (4-bromophenyl)-[4-[6-(but-3-enylamino)hexoxy]-2-(methylamino)phenyl]methanone

(4-bromophenyl)-[4-[6-(but-3-enylamino)hexoxy]-2-(methylamino)phenyl]methanone (PubChem CID 70184437) has the molecular formula C24H31BrN2O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is (4-bromophenyl)-[4-[6-(but-3-enylamino)hexoxy]-2-(methylamino)phenyl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-[6-(but-3-enylamino)hexoxy]-2-(methylamino)phenyl]methanone
PubChem CID70184437
Molecular FormulaC24H31BrN2O2
Molecular Weight459.43 g/mol
Exact Mass458.16
IUPAC Name(4-bromophenyl)-[4-[6-(but-3-enylamino)hexoxy]-2-(methylamino)phenyl]methanone
SMILESC=CCCNCCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(NC)c1
InChIInChI=1S/C24H31BrN2O2/c1-3-4-15-27-16-7-5-6-8-17-29-21-13-14-22(23(18-21)26-2)24(28)19-9-11-20(25)12-10-19/h3,9-14,18,26-27H,1,4-8,15-17H2,2H3
InChIKeyQWVSDRXQDHTMIT-UHFFFAOYSA-N
XLogP5.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-[6-(but-3-enylamino)hexoxy]-2-(methylamino)phenyl]methanone?
The IUPAC name of (4-bromophenyl)-[4-[6-(but-3-enylamino)hexoxy]-2-(methylamino)phenyl]methanone (CID 70184437) is (4-bromophenyl)-[4-[6-(but-3-enylamino)hexoxy]-2-(methylamino)phenyl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-[6-(but-3-enylamino)hexoxy]-2-(methylamino)phenyl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-[6-(but-3-enylamino)hexoxy]-2-(methylamino)phenyl]methanone is C=CCCNCCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(NC)c1.
What is the InChIKey of (4-bromophenyl)-[4-[6-(but-3-enylamino)hexoxy]-2-(methylamino)phenyl]methanone?
The InChIKey is QWVSDRXQDHTMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O2/c1-3-4-15-27-16-7-5-6-8-17-29-21-13-14-22(23(18-21)26-2)24(28)19-9-11-20(25)12-10-19/h3,9-14,18,26-27H,1,4-8,15-17H2,2H3.
What are the key properties of (4-bromophenyl)-[4-[6-(but-3-enylamino)hexoxy]-2-(methylamino)phenyl]methanone?
(4-bromophenyl)-[4-[6-(but-3-enylamino)hexoxy]-2-(methylamino)phenyl]methanone has a molecular weight of 459.43 g/mol, XLogP of 5.83, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-[6-(but-3-enylamino)hexoxy]-2-(methylamino)phenyl]methanone is sourced from PubChem (CID 70184437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).