2-(4-formyl-2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

C21H22N4O4 — CID 9471195

IUPAC2-(4-formyl-2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESCOc1cc(C=O)ccc1OCC(=O)N(C)[C@H](C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H22N4O4/c1-15(17-5-7-18(8-6-17)25-14-22-13-23-25)24(2)21(27)12-29-19-9-4-16(11-26)10-20(19)28-3/h4-11,13-15H,12H2,1-3H3/t15-/m1/s1
InChIKeyKFRLJBHDIVLPEQ-OAHLLOKOSA-N
MW394.43 g/mol
LogP2.69
Rot. Bonds8

About 2-(4-formyl-2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

2-(4-formyl-2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (PubChem CID 9471195) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-(4-formyl-2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-formyl-2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
PubChem CID9471195
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-(4-formyl-2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESCOc1cc(C=O)ccc1OCC(=O)N(C)[C@H](C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H22N4O4/c1-15(17-5-7-18(8-6-17)25-14-22-13-23-25)24(2)21(27)12-29-19-9-4-16(11-26)10-20(19)28-3/h4-11,13-15H,12H2,1-3H3/t15-/m1/s1
InChIKeyKFRLJBHDIVLPEQ-OAHLLOKOSA-N
XLogP2.69
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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
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
2-(2,4-dimethylphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 26422306
(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-(2,5-dimethoxyphenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 78808726
2-(4-tert-butylphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9470962
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 9470892
2-[2-(dimethylamino)-2-oxoethoxy]-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 43031428
N-methyl-3,4-dipropoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471218
4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 9470954
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-(4-formyl-2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-(4-formyl-2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (CID 9471195) is 2-(4-formyl-2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(4-formyl-2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(4-formyl-2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is COc1cc(C=O)ccc1OCC(=O)N(C)[C@H](C)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-(4-formyl-2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The InChIKey is KFRLJBHDIVLPEQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-15(17-5-7-18(8-6-17)25-14-22-13-23-25)24(2)21(27)12-29-19-9-4-16(11-26)10-20(19)28-3/h4-11,13-15H,12H2,1-3H3/t15-/m1/s1.
What are the key properties of 2-(4-formyl-2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
2-(4-formyl-2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide has a molecular weight of 394.43 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyl-2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 9471195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).