2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide

C27H36N2O5 — CID 21305304

IUPAC2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide
SMILESCCCCC(CN(C=O)OCc1ccccc1)C(=O)NC(C(=O)c1ccc(O)cc1)C(C)(C)C
InChIInChI=1S/C27H36N2O5/c1-5-6-12-22(17-29(19-30)34-18-20-10-8-7-9-11-20)26(33)28-25(27(2,3)4)24(32)21-13-15-23(31)16-14-21/h7-11,13-16,19,22,25,31H,5-6,12,17-18H2,1-4H3,(H,28,33)
InChIKeyQNLZIJMYOLQURI-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.50
Rot. Bonds13

About 2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide

2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide (PubChem CID 21305304) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide.

Molecular Properties

Compound Name2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide
PubChem CID21305304
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide
SMILESCCCCC(CN(C=O)OCc1ccccc1)C(=O)NC(C(=O)c1ccc(O)cc1)C(C)(C)C
InChIInChI=1S/C27H36N2O5/c1-5-6-12-22(17-29(19-30)34-18-20-10-8-7-9-11-20)26(33)28-25(27(2,3)4)24(32)21-13-15-23(31)16-14-21/h7-11,13-16,19,22,25,31H,5-6,12,17-18H2,1-4H3,(H,28,33)
InChIKeyQNLZIJMYOLQURI-UHFFFAOYSA-N
XLogP4.50
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 59902207
N-(3,3-dimethyl-1-oxo-1-pyridin-2-ylbutan-2-yl)-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 22733599
(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide;(2R)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 158362695
N-(3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-[[formyl(phenylmethoxy)amino]methyl]hexanamide
CID 20752860
2-[[formyl(phenylmethoxy)amino]methyl]hexanoic acid
CID 22256535
(2S)-N-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[hydroxy(phenylmethoxy)amino]methyl]hexanamide
CID 101132423
(2,3,4,5,6-pentafluorophenyl) 2-[[formyl(phenylmethoxy)amino]methyl]hexanoate
CID 22096238
(2R)-2-[[formyl(hydroxy)amino]methyl]-N-[(2S)-1-(furan-2-yl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide
CID 21305227
5-bromo-N-[[2-[[formyl(phenylmethoxy)amino]methyl]heptanoylamino]methyl]furan-2-carboxamide
CID 118225866
(2R)-N-[(2S)-3,3-dimethyl-1-oxo-1-phenylbutan-2-yl]-N'-hydroxy-2-(4-phenylmethoxybutyl)butanediamide
CID 10073348
3-(3-ethenylphenyl)-N-[[[(2R)-2-[[formyl(phenylmethoxy)amino]methyl]heptanoyl]amino]methyl]benzamide
CID 145227985
N-[1-[benzyl(2-phenylethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
CID 22096262

Frequently Asked Questions

What is the IUPAC name of 2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide?
The IUPAC name of 2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide (CID 21305304) is 2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide.
What is the SMILES notation for 2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide?
The canonical SMILES for 2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide is CCCCC(CN(C=O)OCc1ccccc1)C(=O)NC(C(=O)c1ccc(O)cc1)C(C)(C)C.
What is the InChIKey of 2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide?
The InChIKey is QNLZIJMYOLQURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-5-6-12-22(17-29(19-30)34-18-20-10-8-7-9-11-20)26(33)28-25(27(2,3)4)24(32)21-13-15-23(31)16-14-21/h7-11,13-16,19,22,25,31H,5-6,12,17-18H2,1-4H3,(H,28,33).
What are the key properties of 2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide?
2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide has a molecular weight of 468.59 g/mol, XLogP of 4.50, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[formyl(phenylmethoxy)amino]methyl]-N-[1-(4-hydroxyphenyl)-3,3-dimethyl-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 21305304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).