N-[1,1-dideuterio-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-3-methoxy-4-phenylmethoxyphenyl]acetamide

C33H35NO6 — CID 175811719

IUPACN-[1,1-dideuterio-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-3-methoxy-4-phenylmethoxyphenyl]acetamide
SMILES[2H]C([2H])(Cc1ccc(OCc2ccccc2)c(OC)c1)NC(=O)Cc1ccc(OCc2ccccc2)c(OC)c1CO
InChIInChI=1S/C33H35NO6/c1-37-31-19-24(13-15-29(31)39-22-25-9-5-3-6-10-25)17-18-34-32(36)20-27-14-16-30(33(38-2)28(27)21-35)40-23-26-11-7-4-8-12-26/h3-16,19,35H,17-18,20-23H2,1-2H3,(H,34,36)/i18D2
InChIKeyMUUDCFRGPFVECF-CPLZMPMBSA-N
MW543.66 g/mol
LogP5.26
Rot. Bonds14

About N-[1,1-dideuterio-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-3-methoxy-4-phenylmethoxyphenyl]acetamide

N-[1,1-dideuterio-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-3-methoxy-4-phenylmethoxyphenyl]acetamide (PubChem CID 175811719) has the molecular formula C33H35NO6 and a molecular weight of 543.66 g/mol. Its IUPAC name is N-[1,1-dideuterio-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-3-methoxy-4-phenylmethoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[1,1-dideuterio-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-3-methoxy-4-phenylmethoxyphenyl]acetamide
PubChem CID175811719
Molecular FormulaC33H35NO6
Molecular Weight543.66 g/mol
Exact Mass543.26
IUPAC NameN-[1,1-dideuterio-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-3-methoxy-4-phenylmethoxyphenyl]acetamide
SMILES[2H]C([2H])(Cc1ccc(OCc2ccccc2)c(OC)c1)NC(=O)Cc1ccc(OCc2ccccc2)c(OC)c1CO
InChIInChI=1S/C33H35NO6/c1-37-31-19-24(13-15-29(31)39-22-25-9-5-3-6-10-25)17-18-34-32(36)20-27-14-16-30(33(38-2)28(27)21-35)40-23-26-11-7-4-8-12-26/h3-16,19,35H,17-18,20-23H2,1-2H3,(H,34,36)/i18D2
InChIKeyMUUDCFRGPFVECF-CPLZMPMBSA-N
XLogP5.26
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] acetate
CID 56932497
[3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] propanoate
CID 56932498
2-(4-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865855
[3-[2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] benzenesulfonate
CID 58033331
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
2-(4-ethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865748
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134
4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate
CID 9151302
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 11122675
2-(3,4-dimethoxyphenyl)-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 46464992
N-[3-(3-methoxy-4-phenylmethoxyphenyl)propyl]acetamide
CID 46884554

Frequently Asked Questions

What is the IUPAC name of N-[1,1-dideuterio-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-3-methoxy-4-phenylmethoxyphenyl]acetamide?
The IUPAC name of N-[1,1-dideuterio-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-3-methoxy-4-phenylmethoxyphenyl]acetamide (CID 175811719) is N-[1,1-dideuterio-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-3-methoxy-4-phenylmethoxyphenyl]acetamide.
What is the SMILES notation for N-[1,1-dideuterio-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-3-methoxy-4-phenylmethoxyphenyl]acetamide?
The canonical SMILES for N-[1,1-dideuterio-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-3-methoxy-4-phenylmethoxyphenyl]acetamide is [2H]C([2H])(Cc1ccc(OCc2ccccc2)c(OC)c1)NC(=O)Cc1ccc(OCc2ccccc2)c(OC)c1CO.
What is the InChIKey of N-[1,1-dideuterio-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-3-methoxy-4-phenylmethoxyphenyl]acetamide?
The InChIKey is MUUDCFRGPFVECF-CPLZMPMBSA-N. The full InChI is InChI=1S/C33H35NO6/c1-37-31-19-24(13-15-29(31)39-22-25-9-5-3-6-10-25)17-18-34-32(36)20-27-14-16-30(33(38-2)28(27)21-35)40-23-26-11-7-4-8-12-26/h3-16,19,35H,17-18,20-23H2,1-2H3,(H,34,36)/i18D2.
What are the key properties of N-[1,1-dideuterio-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-3-methoxy-4-phenylmethoxyphenyl]acetamide?
N-[1,1-dideuterio-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-3-methoxy-4-phenylmethoxyphenyl]acetamide has a molecular weight of 543.66 g/mol, XLogP of 5.26, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-dideuterio-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-3-methoxy-4-phenylmethoxyphenyl]acetamide is sourced from PubChem (CID 175811719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).