N-[[4-[acetamido-(5-benzyl-2-hydroxyphenyl)methyl]phenyl]-(5-benzyl-2-hydroxyphenyl)methyl]acetamide

C38H36N2O4 — CID 102367054

IUPACN-[[4-[acetamido-(5-benzyl-2-hydroxyphenyl)methyl]phenyl]-(5-benzyl-2-hydroxyphenyl)methyl]acetamide
SMILESCC(=O)NC(c1ccc(C(NC(C)=O)c2cc(Cc3ccccc3)ccc2O)cc1)c1cc(Cc2ccccc2)ccc1O
InChIInChI=1S/C38H36N2O4/c1-25(41)39-37(33-23-29(13-19-35(33)43)21-27-9-5-3-6-10-27)31-15-17-32(18-16-31)38(40-26(2)42)34-24-30(14-20-36(34)44)22-28-11-7-4-8-12-28/h3-20,23-24,37-38,43-44H,21-22H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyMCAUKBLEFKOWLF-UHFFFAOYSA-N
MW584.72 g/mol
LogP6.73
Rot. Bonds10

About N-[[4-[acetamido-(5-benzyl-2-hydroxyphenyl)methyl]phenyl]-(5-benzyl-2-hydroxyphenyl)methyl]acetamide

N-[[4-[acetamido-(5-benzyl-2-hydroxyphenyl)methyl]phenyl]-(5-benzyl-2-hydroxyphenyl)methyl]acetamide (PubChem CID 102367054) has the molecular formula C38H36N2O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[[4-[acetamido-(5-benzyl-2-hydroxyphenyl)methyl]phenyl]-(5-benzyl-2-hydroxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[acetamido-(5-benzyl-2-hydroxyphenyl)methyl]phenyl]-(5-benzyl-2-hydroxyphenyl)methyl]acetamide
PubChem CID102367054
Molecular FormulaC38H36N2O4
Molecular Weight584.72 g/mol
Exact Mass584.27
IUPAC NameN-[[4-[acetamido-(5-benzyl-2-hydroxyphenyl)methyl]phenyl]-(5-benzyl-2-hydroxyphenyl)methyl]acetamide
SMILESCC(=O)NC(c1ccc(C(NC(C)=O)c2cc(Cc3ccccc3)ccc2O)cc1)c1cc(Cc2ccccc2)ccc1O
InChIInChI=1S/C38H36N2O4/c1-25(41)39-37(33-23-29(13-19-35(33)43)21-27-9-5-3-6-10-27)31-15-17-32(18-16-31)38(40-26(2)42)34-24-30(14-20-36(34)44)22-28-11-7-4-8-12-28/h3-20,23-24,37-38,43-44H,21-22H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyMCAUKBLEFKOWLF-UHFFFAOYSA-N
XLogP6.73
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-6-[(4-hydroxy-3-propan-2-ylphenyl)methyl]benzene-1,2,3-triol
CID 58626406
N-[(2-hydroxyphenyl)-(4-nitrophenyl)methyl]acetamide
CID 53412405
2-[(1R)-1-amino-2-hydroxyethyl]-4-benzylphenol
CID 66515522
2-[1-(5-benzyl-2-hydroxyphenyl)ethylphosphanyl]benzaldehyde
CID 163676182
N-[3-(4-benzylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831226
N-[[2,6-dihydroxy-4-(3-methyloctan-2-yl)phenyl]-phenylmethyl]acetamide
CID 54156421
2-acetamido-N-benzyl-2-(2-hydroxy-5-methylphenyl)acetamide
CID 14212844
N-[(S)-(2,7-dihydroxynaphthalen-1-yl)-(4-propan-2-ylphenyl)methyl]acetamide
CID 802179
N-[(2-hydroxynaphthalen-1-yl)-(4-methylphenyl)methyl]acetamide
CID 2876968
1-(5-benzyl-2-hydroxyphenyl)-2,2-dimethylpropan-1-one
CID 63490073
N-[(2,4-dichlorophenyl)-(2-hydroxyphenyl)methyl]acetamide
CID 102367056
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208

Frequently Asked Questions

What is the IUPAC name of N-[[4-[acetamido-(5-benzyl-2-hydroxyphenyl)methyl]phenyl]-(5-benzyl-2-hydroxyphenyl)methyl]acetamide?
The IUPAC name of N-[[4-[acetamido-(5-benzyl-2-hydroxyphenyl)methyl]phenyl]-(5-benzyl-2-hydroxyphenyl)methyl]acetamide (CID 102367054) is N-[[4-[acetamido-(5-benzyl-2-hydroxyphenyl)methyl]phenyl]-(5-benzyl-2-hydroxyphenyl)methyl]acetamide.
What is the SMILES notation for N-[[4-[acetamido-(5-benzyl-2-hydroxyphenyl)methyl]phenyl]-(5-benzyl-2-hydroxyphenyl)methyl]acetamide?
The canonical SMILES for N-[[4-[acetamido-(5-benzyl-2-hydroxyphenyl)methyl]phenyl]-(5-benzyl-2-hydroxyphenyl)methyl]acetamide is CC(=O)NC(c1ccc(C(NC(C)=O)c2cc(Cc3ccccc3)ccc2O)cc1)c1cc(Cc2ccccc2)ccc1O.
What is the InChIKey of N-[[4-[acetamido-(5-benzyl-2-hydroxyphenyl)methyl]phenyl]-(5-benzyl-2-hydroxyphenyl)methyl]acetamide?
The InChIKey is MCAUKBLEFKOWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O4/c1-25(41)39-37(33-23-29(13-19-35(33)43)21-27-9-5-3-6-10-27)31-15-17-32(18-16-31)38(40-26(2)42)34-24-30(14-20-36(34)44)22-28-11-7-4-8-12-28/h3-20,23-24,37-38,43-44H,21-22H2,1-2H3,(H,39,41)(H,40,42).
What are the key properties of N-[[4-[acetamido-(5-benzyl-2-hydroxyphenyl)methyl]phenyl]-(5-benzyl-2-hydroxyphenyl)methyl]acetamide?
N-[[4-[acetamido-(5-benzyl-2-hydroxyphenyl)methyl]phenyl]-(5-benzyl-2-hydroxyphenyl)methyl]acetamide has a molecular weight of 584.72 g/mol, XLogP of 6.73, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[acetamido-(5-benzyl-2-hydroxyphenyl)methyl]phenyl]-(5-benzyl-2-hydroxyphenyl)methyl]acetamide is sourced from PubChem (CID 102367054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).