N-[5-[hydroxy(phenyl)methoxy]-2,2,6,6-tetramethylheptan-3-yl]-N-methylbenzamide

C26H37NO3 — CID 135127429

IUPACN-[5-[hydroxy(phenyl)methoxy]-2,2,6,6-tetramethylheptan-3-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1)C(CC(OC(O)c1ccccc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H37NO3/c1-25(2,3)21(27(7)23(28)19-14-10-8-11-15-19)18-22(26(4,5)6)30-24(29)20-16-12-9-13-17-20/h8-17,21-22,24,29H,18H2,1-7H3
InChIKeyABRHSTZTOFRJNQ-UHFFFAOYSA-N
MW411.59 g/mol
LogP5.69
Rot. Bonds7

About N-[5-[hydroxy(phenyl)methoxy]-2,2,6,6-tetramethylheptan-3-yl]-N-methylbenzamide

N-[5-[hydroxy(phenyl)methoxy]-2,2,6,6-tetramethylheptan-3-yl]-N-methylbenzamide (PubChem CID 135127429) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is N-[5-[hydroxy(phenyl)methoxy]-2,2,6,6-tetramethylheptan-3-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[5-[hydroxy(phenyl)methoxy]-2,2,6,6-tetramethylheptan-3-yl]-N-methylbenzamide
PubChem CID135127429
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC NameN-[5-[hydroxy(phenyl)methoxy]-2,2,6,6-tetramethylheptan-3-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1)C(CC(OC(O)c1ccccc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H37NO3/c1-25(2,3)21(27(7)23(28)19-14-10-8-11-15-19)18-22(26(4,5)6)30-24(29)20-16-12-9-13-17-20/h8-17,21-22,24,29H,18H2,1-7H3
InChIKeyABRHSTZTOFRJNQ-UHFFFAOYSA-N
XLogP5.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[hydroxy(phenyl)methyl]-N-methylbenzamide
CID 134892565
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzamide;N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzamide
CID 158962259
N-[2-(dimethylamino)-1-phenylethyl]-N-methylbenzamide
CID 91054783
CID 19990303
CID 19990303
methyl (2R)-3-[benzoyl(methyl)amino]-2-hydroxy-3-phenylpropanoate
CID 163550251
N-methyl-N-(1-oxo-1-phenylpropan-2-yl)benzamide
CID 11119051
N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 13214665
N-benzhydryl-N-[(4-tert-butylphenyl)methyl]benzamide
CID 42703438
(3S)-3-[benzoyl(methyl)amino]butanoic acid
CID 98014257
N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 60736732
N-acetyl-N-(2,2-dimethylpropyl)benzamide
CID 142599008
N-[(2S)-1-[(2-amino-2-methylpropyl)amino]-1-oxopropan-2-yl]-N-methylbenzamide
CID 54225328

Frequently Asked Questions

What is the IUPAC name of N-[5-[hydroxy(phenyl)methoxy]-2,2,6,6-tetramethylheptan-3-yl]-N-methylbenzamide?
The IUPAC name of N-[5-[hydroxy(phenyl)methoxy]-2,2,6,6-tetramethylheptan-3-yl]-N-methylbenzamide (CID 135127429) is N-[5-[hydroxy(phenyl)methoxy]-2,2,6,6-tetramethylheptan-3-yl]-N-methylbenzamide.
What is the SMILES notation for N-[5-[hydroxy(phenyl)methoxy]-2,2,6,6-tetramethylheptan-3-yl]-N-methylbenzamide?
The canonical SMILES for N-[5-[hydroxy(phenyl)methoxy]-2,2,6,6-tetramethylheptan-3-yl]-N-methylbenzamide is CN(C(=O)c1ccccc1)C(CC(OC(O)c1ccccc1)C(C)(C)C)C(C)(C)C.
What is the InChIKey of N-[5-[hydroxy(phenyl)methoxy]-2,2,6,6-tetramethylheptan-3-yl]-N-methylbenzamide?
The InChIKey is ABRHSTZTOFRJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO3/c1-25(2,3)21(27(7)23(28)19-14-10-8-11-15-19)18-22(26(4,5)6)30-24(29)20-16-12-9-13-17-20/h8-17,21-22,24,29H,18H2,1-7H3.
What are the key properties of N-[5-[hydroxy(phenyl)methoxy]-2,2,6,6-tetramethylheptan-3-yl]-N-methylbenzamide?
N-[5-[hydroxy(phenyl)methoxy]-2,2,6,6-tetramethylheptan-3-yl]-N-methylbenzamide has a molecular weight of 411.59 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[hydroxy(phenyl)methoxy]-2,2,6,6-tetramethylheptan-3-yl]-N-methylbenzamide is sourced from PubChem (CID 135127429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).