N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide

C29H41F3N4O2 — CID 137129830

IUPACN-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide
SMILESCN(CCN(C)Cc1cccc(C(F)(F)F)c1)CC(=O)N/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H41F3N4O2/c1-27(2,3)23-15-21(26(38)24(16-23)28(4,5)6)17-33-34-25(37)19-36(8)13-12-35(7)18-20-10-9-11-22(14-20)29(30,31)32/h9-11,14-17,38H,12-13,18-19H2,1-8H3,(H,34,37)/b33-17+
InChIKeyICSNFIHHYGFUBC-ATZGPIRCSA-N
MW534.67 g/mol
LogP5.52
Rot. Bonds9

About N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide

N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide (PubChem CID 137129830) has the molecular formula C29H41F3N4O2 and a molecular weight of 534.67 g/mol. Its IUPAC name is N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide
PubChem CID137129830
Molecular FormulaC29H41F3N4O2
Molecular Weight534.67 g/mol
Exact Mass534.32
IUPAC NameN-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide
SMILESCN(CCN(C)Cc1cccc(C(F)(F)F)c1)CC(=O)N/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H41F3N4O2/c1-27(2,3)23-15-21(26(38)24(16-23)28(4,5)6)17-33-34-25(37)19-36(8)13-12-35(7)18-20-10-9-11-22(14-20)29(30,31)32/h9-11,14-17,38H,12-13,18-19H2,1-8H3,(H,34,37)/b33-17+
InChIKeyICSNFIHHYGFUBC-ATZGPIRCSA-N
XLogP5.52
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

Pac-1
CID 135421197
(E)-2-(4-benzylpiperazin-1-yl)-N'-(2-hydroxybenzylidene)acetohydrazide
CID 135501892
N'-(3-allyl-2-hydroxybenzylidene)-2-(4-benzyl-1-piperazinyl)acetohydrazide
CID 135457726
N'-[(6-oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide
CID 1185541
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 135873631
2-(4-benzylpiperazin-1-yl)-N-[(E)-[2-hydroxy-3,5-bis(prop-2-enyl)phenyl]methylideneamino]acetamide
CID 135875939
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135875948
2-(4-benzylpiperidin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135875949
N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 136492709
N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 136510228
2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 136510232
N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 136510235

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide?
The IUPAC name of N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide (CID 137129830) is N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide.
What is the SMILES notation for N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide?
The canonical SMILES for N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide is CN(CCN(C)Cc1cccc(C(F)(F)F)c1)CC(=O)N/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide?
The InChIKey is ICSNFIHHYGFUBC-ATZGPIRCSA-N. The full InChI is InChI=1S/C29H41F3N4O2/c1-27(2,3)23-15-21(26(38)24(16-23)28(4,5)6)17-33-34-25(37)19-36(8)13-12-35(7)18-20-10-9-11-22(14-20)29(30,31)32/h9-11,14-17,38H,12-13,18-19H2,1-8H3,(H,34,37)/b33-17+.
What are the key properties of N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide?
N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide has a molecular weight of 534.67 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[methyl-[2-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]amino]acetamide is sourced from PubChem (CID 137129830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).