4-(4-tert-butylphenoxy)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide

C24H30N4O2 — CID 55619311

IUPAC4-(4-tert-butylphenoxy)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)NCc2ccccc2Cn2cncn2)cc1
InChIInChI=1S/C24H30N4O2/c1-24(2,3)21-10-12-22(13-11-21)30-14-6-9-23(29)26-15-19-7-4-5-8-20(19)16-28-18-25-17-27-28/h4-5,7-8,10-13,17-18H,6,9,14-16H2,1-3H3,(H,26,29)
InChIKeyCPTMGVJFXITSPU-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.10
Rot. Bonds9

About 4-(4-tert-butylphenoxy)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide

4-(4-tert-butylphenoxy)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 55619311) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID55619311
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name4-(4-tert-butylphenoxy)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)NCc2ccccc2Cn2cncn2)cc1
InChIInChI=1S/C24H30N4O2/c1-24(2,3)21-10-12-22(13-11-21)30-14-6-9-23(29)26-15-19-7-4-5-8-20(19)16-28-18-25-17-27-28/h4-5,7-8,10-13,17-18H,6,9,14-16H2,1-3H3,(H,26,29)
InChIKeyCPTMGVJFXITSPU-UHFFFAOYSA-N
XLogP4.10
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-tert-butylphenoxy)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-tert-butylphenoxy)-N-[[2-(methanesulfonamido)phenyl]methyl]butanamide
CID 55711441
2-(6-bromonaphthalen-2-yl)oxy-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55852862
2-(cyclopropylmethylamino)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 119846776
2-methyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
CID 42957266
3-(4-fluorophenoxy)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
CID 38755360
4-(4-methylphenoxy)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 31644615
N-(2-amino-2-methylpropyl)-4-(4-tert-butylphenoxy)butanamide
CID 119626635
4-(4-tert-butylphenoxy)-N-(2-ethylphenyl)butanamide
CID 19173562
2-amino-2-methyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide;dihydrochloride
CID 119846813
2-(2-oxochromen-7-yl)oxy-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55619201
4-(4-tert-butylphenoxy)-N-(2-pyridin-2-ylethyl)butanamide
CID 78784602
4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
CID 55972180

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-(4-tert-butylphenoxy)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide (CID 55619311) is 4-(4-tert-butylphenoxy)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(4-tert-butylphenoxy)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide is CC(C)(C)c1ccc(OCCCC(=O)NCc2ccccc2Cn2cncn2)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is CPTMGVJFXITSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-24(2,3)21-10-12-22(13-11-21)30-14-6-9-23(29)26-15-19-7-4-5-8-20(19)16-28-18-25-17-27-28/h4-5,7-8,10-13,17-18H,6,9,14-16H2,1-3H3,(H,26,29).
What are the key properties of 4-(4-tert-butylphenoxy)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide?
4-(4-tert-butylphenoxy)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 406.53 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 55619311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).