1-[3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-hydroxyphenyl]-4-methyl-2-(propan-2-ylamino)pentan-3-one

C22H31N3O2 — CID 155475556

IUPAC1-[3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-hydroxyphenyl]-4-methyl-2-(propan-2-ylamino)pentan-3-one
SMILESC=C/C=C\C(=C/C)\N=N\c1cc(CC(NC(C)C)C(=O)C(C)C)ccc1O
InChIInChI=1S/C22H31N3O2/c1-7-9-10-18(8-2)24-25-19-13-17(11-12-21(19)26)14-20(23-16(5)6)22(27)15(3)4/h7-13,15-16,20,23,26H,1,14H2,2-6H3/b10-9-,18-8+,25-24+
InChIKeyZYTZVFMAKFXXNN-GREOQQPGSA-N
MW369.51 g/mol
LogP5.26
Rot. Bonds10

About 1-[3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-hydroxyphenyl]-4-methyl-2-(propan-2-ylamino)pentan-3-one

1-[3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-hydroxyphenyl]-4-methyl-2-(propan-2-ylamino)pentan-3-one (PubChem CID 155475556) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-hydroxyphenyl]-4-methyl-2-(propan-2-ylamino)pentan-3-one.

Molecular Properties

Compound Name1-[3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-hydroxyphenyl]-4-methyl-2-(propan-2-ylamino)pentan-3-one
PubChem CID155475556
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-[3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-hydroxyphenyl]-4-methyl-2-(propan-2-ylamino)pentan-3-one
SMILESC=C/C=C\C(=C/C)\N=N\c1cc(CC(NC(C)C)C(=O)C(C)C)ccc1O
InChIInChI=1S/C22H31N3O2/c1-7-9-10-18(8-2)24-25-19-13-17(11-12-21(19)26)14-20(23-16(5)6)22(27)15(3)4/h7-13,15-16,20,23,26H,1,14H2,2-6H3/b10-9-,18-8+,25-24+
InChIKeyZYTZVFMAKFXXNN-GREOQQPGSA-N
XLogP5.26
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-hydroxyphenyl]-4-methyl-2-(propan-2-ylamino)pentan-3-one?
The IUPAC name of 1-[3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-hydroxyphenyl]-4-methyl-2-(propan-2-ylamino)pentan-3-one (CID 155475556) is 1-[3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-hydroxyphenyl]-4-methyl-2-(propan-2-ylamino)pentan-3-one.
What is the SMILES notation for 1-[3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-hydroxyphenyl]-4-methyl-2-(propan-2-ylamino)pentan-3-one?
The canonical SMILES for 1-[3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-hydroxyphenyl]-4-methyl-2-(propan-2-ylamino)pentan-3-one is C=C/C=C\C(=C/C)\N=N\c1cc(CC(NC(C)C)C(=O)C(C)C)ccc1O.
What is the InChIKey of 1-[3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-hydroxyphenyl]-4-methyl-2-(propan-2-ylamino)pentan-3-one?
The InChIKey is ZYTZVFMAKFXXNN-GREOQQPGSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-7-9-10-18(8-2)24-25-19-13-17(11-12-21(19)26)14-20(23-16(5)6)22(27)15(3)4/h7-13,15-16,20,23,26H,1,14H2,2-6H3/b10-9-,18-8+,25-24+.
What are the key properties of 1-[3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-hydroxyphenyl]-4-methyl-2-(propan-2-ylamino)pentan-3-one?
1-[3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-hydroxyphenyl]-4-methyl-2-(propan-2-ylamino)pentan-3-one has a molecular weight of 369.51 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-hydroxyphenyl]-4-methyl-2-(propan-2-ylamino)pentan-3-one is sourced from PubChem (CID 155475556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).