N-methyl-4-(3-methylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide

C22H26N4O2 — CID 51201707

IUPACN-methyl-4-(3-methylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
SMILESCc1cccc(OCCCC(=O)N(C)C(C)c2ccc(-n3cncn3)cc2)c1
InChIInChI=1S/C22H26N4O2/c1-17-6-4-7-21(14-17)28-13-5-8-22(27)25(3)18(2)19-9-11-20(12-10-19)26-16-23-15-24-26/h4,6-7,9-12,14-16,18H,5,8,13H2,1-3H3
InChIKeyAPFIOILGHYNOAP-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.95
Rot. Bonds8

About N-methyl-4-(3-methylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide

N-methyl-4-(3-methylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide (PubChem CID 51201707) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-methyl-4-(3-methylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide.

Molecular Properties

Compound NameN-methyl-4-(3-methylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
PubChem CID51201707
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC NameN-methyl-4-(3-methylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
SMILESCc1cccc(OCCCC(=O)N(C)C(C)c2ccc(-n3cncn3)cc2)c1
InChIInChI=1S/C22H26N4O2/c1-17-6-4-7-21(14-17)28-13-5-8-22(27)25(3)18(2)19-9-11-20(12-10-19)26-16-23-15-24-26/h4,6-7,9-12,14-16,18H,5,8,13H2,1-3H3
InChIKeyAPFIOILGHYNOAP-UHFFFAOYSA-N
XLogP3.95
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 9470954
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-propoxyphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 51201711
4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 94174421
N-methyl-2-(4-propan-2-ylphenoxy)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471354
N-methyl-3-pyridin-3-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 40717649
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-3-(4-oxoquinazolin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 55462322
4-(cyclohexylcarbamoylamino)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 30751994
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

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(3-methylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
The IUPAC name of N-methyl-4-(3-methylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide (CID 51201707) is N-methyl-4-(3-methylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide.
What is the SMILES notation for N-methyl-4-(3-methylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
The canonical SMILES for N-methyl-4-(3-methylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide is Cc1cccc(OCCCC(=O)N(C)C(C)c2ccc(-n3cncn3)cc2)c1.
What is the InChIKey of N-methyl-4-(3-methylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
The InChIKey is APFIOILGHYNOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-17-6-4-7-21(14-17)28-13-5-8-22(27)25(3)18(2)19-9-11-20(12-10-19)26-16-23-15-24-26/h4,6-7,9-12,14-16,18H,5,8,13H2,1-3H3.
What are the key properties of N-methyl-4-(3-methylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
N-methyl-4-(3-methylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide has a molecular weight of 378.48 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(3-methylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide is sourced from PubChem (CID 51201707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).