8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carbaldehyde

C21H27BrN2O3 — CID 155053405

IUPAC8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carbaldehyde
SMILESC=C(N/C=C(/c1ccc(Br)cc1)C(C)CC)C1CC2(CN1C=O)OCCO2
InChIInChI=1S/C21H27BrN2O3/c1-4-15(2)19(17-5-7-18(22)8-6-17)12-23-16(3)20-11-21(13-24(20)14-25)26-9-10-27-21/h5-8,12,14-15,20,23H,3-4,9-11,13H2,1-2H3/b19-12+
InChIKeyHHYBJCNQRXVKGP-XDHOZWIPSA-N
MW435.36 g/mol
LogP3.91
Rot. Bonds7

About 8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carbaldehyde

8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carbaldehyde (PubChem CID 155053405) has the molecular formula C21H27BrN2O3 and a molecular weight of 435.36 g/mol. Its IUPAC name is 8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carbaldehyde.

Molecular Properties

Compound Name8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carbaldehyde
PubChem CID155053405
Molecular FormulaC21H27BrN2O3
Molecular Weight435.36 g/mol
Exact Mass434.12
IUPAC Name8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carbaldehyde
SMILESC=C(N/C=C(/c1ccc(Br)cc1)C(C)CC)C1CC2(CN1C=O)OCCO2
InChIInChI=1S/C21H27BrN2O3/c1-4-15(2)19(17-5-7-18(22)8-6-17)12-23-16(3)20-11-21(13-24(20)14-25)26-9-10-27-21/h5-8,12,14-15,20,23H,3-4,9-11,13H2,1-2H3/b19-12+
InChIKeyHHYBJCNQRXVKGP-XDHOZWIPSA-N
XLogP3.91
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carbaldehyde?
The IUPAC name of 8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carbaldehyde (CID 155053405) is 8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carbaldehyde.
What is the SMILES notation for 8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carbaldehyde?
The canonical SMILES for 8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carbaldehyde is C=C(N/C=C(/c1ccc(Br)cc1)C(C)CC)C1CC2(CN1C=O)OCCO2.
What is the InChIKey of 8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carbaldehyde?
The InChIKey is HHYBJCNQRXVKGP-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H27BrN2O3/c1-4-15(2)19(17-5-7-18(22)8-6-17)12-23-16(3)20-11-21(13-24(20)14-25)26-9-10-27-21/h5-8,12,14-15,20,23H,3-4,9-11,13H2,1-2H3/b19-12+.
What are the key properties of 8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carbaldehyde?
8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carbaldehyde has a molecular weight of 435.36 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carbaldehyde is sourced from PubChem (CID 155053405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).