4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide

C23H28N4O3 — CID 9470954

IUPAC4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
SMILESCCOc1ccccc1OCCCC(=O)N(C)[C@@H](C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C23H28N4O3/c1-4-29-21-8-5-6-9-22(21)30-15-7-10-23(28)26(3)18(2)19-11-13-20(14-12-19)27-17-24-16-25-27/h5-6,8-9,11-14,16-18H,4,7,10,15H2,1-3H3/t18-/m0/s1
InChIKeyYUCQRQSYIRDPOC-SFHVURJKSA-N
MW408.50 g/mol
LogP4.04
Rot. Bonds10

About 4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide

4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide (PubChem CID 9470954) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
PubChem CID9470954
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
SMILESCCOc1ccccc1OCCCC(=O)N(C)[C@@H](C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C23H28N4O3/c1-4-29-21-8-5-6-9-22(21)30-15-7-10-23(28)26(3)18(2)19-11-13-20(14-12-19)27-17-24-16-25-27/h5-6,8-9,11-14,16-18H,4,7,10,15H2,1-3H3/t18-/m0/s1
InChIKeyYUCQRQSYIRDPOC-SFHVURJKSA-N
XLogP4.04
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9470980
N-methyl-4-(3-methylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 51201707
N-methyl-4-oxo-4-phenyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 9471078
4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 94174421
N-methyl-3,4-dipropoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471218
N-methyl-2-(4-propoxyphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 51201711
2-[2-(dimethylamino)-2-oxoethoxy]-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 43031428
3-(4-fluorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 9471332
2-(2-chlorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471057
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 9470892
2-[acetyl(methyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94092125
N-methyl-2-(4-propan-2-ylphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471354

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
The IUPAC name of 4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide (CID 9470954) is 4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide.
What is the SMILES notation for 4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
The canonical SMILES for 4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide is CCOc1ccccc1OCCCC(=O)N(C)[C@@H](C)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
The InChIKey is YUCQRQSYIRDPOC-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-4-29-21-8-5-6-9-22(21)30-15-7-10-23(28)26(3)18(2)19-11-13-20(14-12-19)27-17-24-16-25-27/h5-6,8-9,11-14,16-18H,4,7,10,15H2,1-3H3/t18-/m0/s1.
What are the key properties of 4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide has a molecular weight of 408.50 g/mol, XLogP of 4.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide is sourced from PubChem (CID 9470954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).