2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide

C29H41N5O2 — CID 137129831

IUPAC2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCN(CCN(C)Cc1ccc(C#N)cc1)CC(=O)N/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H41N5O2/c1-28(2,3)24-15-23(27(36)25(16-24)29(4,5)6)18-31-32-26(35)20-34(8)14-13-33(7)19-22-11-9-21(17-30)10-12-22/h9-12,15-16,18,36H,13-14,19-20H2,1-8H3,(H,32,35)/b31-18+
InChIKeyQBJGEAJIEOKISY-FDAWAROLSA-N
MW491.68 g/mol
LogP4.37
Rot. Bonds9

About 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide

2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 137129831) has the molecular formula C29H41N5O2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID137129831
Molecular FormulaC29H41N5O2
Molecular Weight491.68 g/mol
Exact Mass491.33
IUPAC Name2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCN(CCN(C)Cc1ccc(C#N)cc1)CC(=O)N/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H41N5O2/c1-28(2,3)24-15-23(27(36)25(16-24)29(4,5)6)18-31-32-26(35)20-34(8)14-13-33(7)19-22-11-9-21(17-30)10-12-22/h9-12,15-16,18,36H,13-14,19-20H2,1-8H3,(H,32,35)/b31-18+
InChIKeyQBJGEAJIEOKISY-FDAWAROLSA-N
XLogP4.37
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide (CID 137129831) is 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide is CN(CCN(C)Cc1ccc(C#N)cc1)CC(=O)N/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is QBJGEAJIEOKISY-FDAWAROLSA-N. The full InChI is InChI=1S/C29H41N5O2/c1-28(2,3)24-15-23(27(36)25(16-24)29(4,5)6)18-31-32-26(35)20-34(8)14-13-33(7)19-22-11-9-21(17-30)10-12-22/h9-12,15-16,18,36H,13-14,19-20H2,1-8H3,(H,32,35)/b31-18+.
What are the key properties of 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide?
2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 491.68 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-cyanophenyl)methyl-methylamino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137129831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).