N-[(4-methoxyphenyl)methyl]-2-[4-(phenoxymethyl)triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

C28H30N4O6 — CID 155554926

IUPACN-[(4-methoxyphenyl)methyl]-2-[4-(phenoxymethyl)triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1ccc(CN(C(=O)Cn2cc(COc3ccccc3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C28H30N4O6/c1-34-23-12-10-20(11-13-23)16-32(22-14-25(35-2)28(37-4)26(15-22)36-3)27(33)18-31-17-21(29-30-31)19-38-24-8-6-5-7-9-24/h5-15,17H,16,18-19H2,1-4H3
InChIKeyAYTYNCHDESDCID-UHFFFAOYSA-N
MW518.57 g/mol
LogP4.12
Rot. Bonds12

About N-[(4-methoxyphenyl)methyl]-2-[4-(phenoxymethyl)triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

N-[(4-methoxyphenyl)methyl]-2-[4-(phenoxymethyl)triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 155554926) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[4-(phenoxymethyl)triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[4-(phenoxymethyl)triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID155554926
Molecular FormulaC28H30N4O6
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[4-(phenoxymethyl)triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1ccc(CN(C(=O)Cn2cc(COc3ccccc3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C28H30N4O6/c1-34-23-12-10-20(11-13-23)16-32(22-14-25(35-2)28(37-4)26(15-22)36-3)27(33)18-31-17-21(29-30-31)19-38-24-8-6-5-7-9-24/h5-15,17H,16,18-19H2,1-4H3
InChIKeyAYTYNCHDESDCID-UHFFFAOYSA-N
XLogP4.12
TPSA97.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[4-(phenoxymethyl)triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[4-(phenoxymethyl)triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 155554926) is N-[(4-methoxyphenyl)methyl]-2-[4-(phenoxymethyl)triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[4-(phenoxymethyl)triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[4-(phenoxymethyl)triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1ccc(CN(C(=O)Cn2cc(COc3ccccc3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[4-(phenoxymethyl)triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is AYTYNCHDESDCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-34-23-12-10-20(11-13-23)16-32(22-14-25(35-2)28(37-4)26(15-22)36-3)27(33)18-31-17-21(29-30-31)19-38-24-8-6-5-7-9-24/h5-15,17H,16,18-19H2,1-4H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[4-(phenoxymethyl)triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
N-[(4-methoxyphenyl)methyl]-2-[4-(phenoxymethyl)triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 518.57 g/mol, XLogP of 4.12, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[4-(phenoxymethyl)triazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 155554926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).