N'-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-N-(2-methylphenyl)propanediamide

C18H25N5O2 — CID 50972141

IUPACN'-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-N-(2-methylphenyl)propanediamide
SMILESCc1ccccc1NC(=O)CC(=O)NC(CC(C)C)c1ncnn1C
InChIInChI=1S/C18H25N5O2/c1-12(2)9-15(18-19-11-20-23(18)4)22-17(25)10-16(24)21-14-8-6-5-7-13(14)3/h5-8,11-12,15H,9-10H2,1-4H3,(H,21,24)(H,22,25)
InChIKeyNNXYRUYUQGBXJG-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.36
Rot. Bonds7

About N'-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-N-(2-methylphenyl)propanediamide

N'-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-N-(2-methylphenyl)propanediamide (PubChem CID 50972141) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N'-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-N-(2-methylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-N-(2-methylphenyl)propanediamide
PubChem CID50972141
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC NameN'-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-N-(2-methylphenyl)propanediamide
SMILESCc1ccccc1NC(=O)CC(=O)NC(CC(C)C)c1ncnn1C
InChIInChI=1S/C18H25N5O2/c1-12(2)9-15(18-19-11-20-23(18)4)22-17(25)10-16(24)21-14-8-6-5-7-13(14)3/h5-8,11-12,15H,9-10H2,1-4H3,(H,21,24)(H,22,25)
InChIKeyNNXYRUYUQGBXJG-UHFFFAOYSA-N
XLogP2.36
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 70728800
N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 97122335
1-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 39754189
2-indol-1-yl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide
CID 91830303
N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-thiophen-3-ylacetamide
CID 125447617
N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 125438783
5-methyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1,3-oxazole-4-carboxamide
CID 122568494
1-methyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 95122495
4-hydroxy-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-phenylpiperidine-1-carboxamide
CID 125448737
N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 70723183
2-amino-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1,3-thiazole-5-carboxamide
CID 122560144
3-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyridine-4-carboxamide
CID 125443382

Frequently Asked Questions

What is the IUPAC name of N'-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-N-(2-methylphenyl)propanediamide?
The IUPAC name of N'-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-N-(2-methylphenyl)propanediamide (CID 50972141) is N'-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-N-(2-methylphenyl)propanediamide.
What is the SMILES notation for N'-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-N-(2-methylphenyl)propanediamide?
The canonical SMILES for N'-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-N-(2-methylphenyl)propanediamide is Cc1ccccc1NC(=O)CC(=O)NC(CC(C)C)c1ncnn1C.
What is the InChIKey of N'-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-N-(2-methylphenyl)propanediamide?
The InChIKey is NNXYRUYUQGBXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-12(2)9-15(18-19-11-20-23(18)4)22-17(25)10-16(24)21-14-8-6-5-7-13(14)3/h5-8,11-12,15H,9-10H2,1-4H3,(H,21,24)(H,22,25).
What are the key properties of N'-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-N-(2-methylphenyl)propanediamide?
N'-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-N-(2-methylphenyl)propanediamide has a molecular weight of 343.43 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-N-(2-methylphenyl)propanediamide is sourced from PubChem (CID 50972141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).