3-methoxy-5-(3-methylphenyl)-2-[(1Z)-1-[[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyldiazenyl]buta-1,3-dienyl]phenol

C29H40N4O2 — CID 170262498

IUPAC3-methoxy-5-(3-methylphenyl)-2-[(1Z)-1-[[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyldiazenyl]buta-1,3-dienyl]phenol
SMILESC=C/C=C(\N=N\CN(C)C1CC(C)(C)NC(C)(C)C1)c1c(O)cc(-c2cccc(C)c2)cc1OC
InChIInChI=1S/C29H40N4O2/c1-9-11-24(31-30-19-33(7)23-17-28(3,4)32-29(5,6)18-23)27-25(34)15-22(16-26(27)35-8)21-13-10-12-20(2)14-21/h9-16,23,32,34H,1,17-19H2,2-8H3/b24-11-,31-30+
InChIKeyYXLAMBBGABEDAA-UXWWLMLOSA-N
MW476.67 g/mol
LogP6.55
Rot. Bonds8

About 3-methoxy-5-(3-methylphenyl)-2-[(1Z)-1-[[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyldiazenyl]buta-1,3-dienyl]phenol

3-methoxy-5-(3-methylphenyl)-2-[(1Z)-1-[[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyldiazenyl]buta-1,3-dienyl]phenol (PubChem CID 170262498) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is 3-methoxy-5-(3-methylphenyl)-2-[(1Z)-1-[[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyldiazenyl]buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name3-methoxy-5-(3-methylphenyl)-2-[(1Z)-1-[[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyldiazenyl]buta-1,3-dienyl]phenol
PubChem CID170262498
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC Name3-methoxy-5-(3-methylphenyl)-2-[(1Z)-1-[[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyldiazenyl]buta-1,3-dienyl]phenol
SMILESC=C/C=C(\N=N\CN(C)C1CC(C)(C)NC(C)(C)C1)c1c(O)cc(-c2cccc(C)c2)cc1OC
InChIInChI=1S/C29H40N4O2/c1-9-11-24(31-30-19-33(7)23-17-28(3,4)32-29(5,6)18-23)27-25(34)15-22(16-26(27)35-8)21-13-10-12-20(2)14-21/h9-16,23,32,34H,1,17-19H2,2-8H3/b24-11-,31-30+
InChIKeyYXLAMBBGABEDAA-UXWWLMLOSA-N
XLogP6.55
TPSA69.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-methoxy-5-(3-methylphenyl)-2-[(1Z)-1-[[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyldiazenyl]buta-1,3-dienyl]phenol?
The IUPAC name of 3-methoxy-5-(3-methylphenyl)-2-[(1Z)-1-[[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyldiazenyl]buta-1,3-dienyl]phenol (CID 170262498) is 3-methoxy-5-(3-methylphenyl)-2-[(1Z)-1-[[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyldiazenyl]buta-1,3-dienyl]phenol.
What is the SMILES notation for 3-methoxy-5-(3-methylphenyl)-2-[(1Z)-1-[[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyldiazenyl]buta-1,3-dienyl]phenol?
The canonical SMILES for 3-methoxy-5-(3-methylphenyl)-2-[(1Z)-1-[[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyldiazenyl]buta-1,3-dienyl]phenol is C=C/C=C(\N=N\CN(C)C1CC(C)(C)NC(C)(C)C1)c1c(O)cc(-c2cccc(C)c2)cc1OC.
What is the InChIKey of 3-methoxy-5-(3-methylphenyl)-2-[(1Z)-1-[[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyldiazenyl]buta-1,3-dienyl]phenol?
The InChIKey is YXLAMBBGABEDAA-UXWWLMLOSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-9-11-24(31-30-19-33(7)23-17-28(3,4)32-29(5,6)18-23)27-25(34)15-22(16-26(27)35-8)21-13-10-12-20(2)14-21/h9-16,23,32,34H,1,17-19H2,2-8H3/b24-11-,31-30+.
What are the key properties of 3-methoxy-5-(3-methylphenyl)-2-[(1Z)-1-[[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyldiazenyl]buta-1,3-dienyl]phenol?
3-methoxy-5-(3-methylphenyl)-2-[(1Z)-1-[[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyldiazenyl]buta-1,3-dienyl]phenol has a molecular weight of 476.67 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(3-methylphenyl)-2-[(1Z)-1-[[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyldiazenyl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 170262498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).