2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

C23H26N4O3 — CID 9471115

IUPAC2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESC/C=C/c1ccc(OCC(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)c(OC)c1
InChIInChI=1S/C23H26N4O3/c1-5-6-18-7-12-21(22(13-18)29-4)30-14-23(28)26(3)17(2)19-8-10-20(11-9-19)27-16-24-15-25-27/h5-13,15-17H,14H2,1-4H3/b6-5+/t17-/m0/s1
InChIKeySBBSMWNDAXWGNG-RTRPANQVSA-N
MW406.49 g/mol
LogP3.91
Rot. Bonds8

About 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (PubChem CID 9471115) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
PubChem CID9471115
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESC/C=C/c1ccc(OCC(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)c(OC)c1
InChIInChI=1S/C23H26N4O3/c1-5-6-18-7-12-21(22(13-18)29-4)30-14-23(28)26(3)17(2)19-8-10-20(11-9-19)27-16-24-15-25-27/h5-13,15-17H,14H2,1-4H3/b6-5+/t17-/m0/s1
InChIKeySBBSMWNDAXWGNG-RTRPANQVSA-N
XLogP3.91
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-formyl-2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471195
2-(2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9470980
2-(2-methoxy-4-prop-2-enylphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 26422403
(E)-3-(3-methoxy-4-propoxyphenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
CID 46612832
2-(2,4-dimethylphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 26422306
N-methyl-2-(4-propan-2-ylphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471354
2-(2,5-dimethoxyphenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 78808726
N-methyl-2-(4-propoxyphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 51201711
2-(4-tert-butylphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9470962
2-(2-methoxy-4-prop-1-enylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 78766138
4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 26007829
2-[acetyl(methyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94092125

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (CID 9471115) is 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is C/C=C/c1ccc(OCC(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)c(OC)c1.
What is the InChIKey of 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The InChIKey is SBBSMWNDAXWGNG-RTRPANQVSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-5-6-18-7-12-21(22(13-18)29-4)30-14-23(28)26(3)17(2)19-8-10-20(11-9-19)27-16-24-15-25-27/h5-13,15-17H,14H2,1-4H3/b6-5+/t17-/m0/s1.
What are the key properties of 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide has a molecular weight of 406.49 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 9471115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).