N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide

C33H38N2O6 — CID 91207157

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide
SMILESCCC1(CC(O)(Cc2cccc(CC(=O)NCc3ccc(OC)c(OC)c3)c2)c2ccc(O)c(CO)c2)C=CC=N1
InChIInChI=1S/C33H38N2O6/c1-4-32(13-6-14-35-32)22-33(39,27-10-11-28(37)26(18-27)21-36)19-24-8-5-7-23(15-24)17-31(38)34-20-25-9-12-29(40-2)30(16-25)41-3/h5-16,18,36-37,39H,4,17,19-22H2,1-3H3,(H,34,38)
InChIKeySOZBAELAZXYFQC-UHFFFAOYSA-N
MW558.68 g/mol
LogP4.37
Rot. Bonds13

About N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide (PubChem CID 91207157) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide
PubChem CID91207157
Molecular FormulaC33H38N2O6
Molecular Weight558.68 g/mol
Exact Mass558.27
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide
SMILESCCC1(CC(O)(Cc2cccc(CC(=O)NCc3ccc(OC)c(OC)c3)c2)c2ccc(O)c(CO)c2)C=CC=N1
InChIInChI=1S/C33H38N2O6/c1-4-32(13-6-14-35-32)22-33(39,27-10-11-28(37)26(18-27)21-36)19-24-8-5-7-23(15-24)17-31(38)34-20-25-9-12-29(40-2)30(16-25)41-3/h5-16,18,36-37,39H,4,17,19-22H2,1-3H3,(H,34,38)
InChIKeySOZBAELAZXYFQC-UHFFFAOYSA-N
XLogP4.37
TPSA120.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide
CID 91419613
2-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 113199047
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
CID 11489067
N-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 710725
2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052353
N-[(3,4-dihydroxyphenyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 10063540
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-1,3-oxazol-5-yl)acetamide
CID 110679842
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9269129
2-(3,4-dimethoxyphenyl)-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 46464992
N-[(2,6-dimethoxyphenyl)methyl]-2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 69024114
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766111

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide (CID 91207157) is N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide is CCC1(CC(O)(Cc2cccc(CC(=O)NCc3ccc(OC)c(OC)c3)c2)c2ccc(O)c(CO)c2)C=CC=N1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide?
The InChIKey is SOZBAELAZXYFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-4-32(13-6-14-35-32)22-33(39,27-10-11-28(37)26(18-27)21-36)19-24-8-5-7-23(15-24)17-31(38)34-20-25-9-12-29(40-2)30(16-25)41-3/h5-16,18,36-37,39H,4,17,19-22H2,1-3H3,(H,34,38).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide has a molecular weight of 558.68 g/mol, XLogP of 4.37, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide is sourced from PubChem (CID 91207157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).