N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline

C18H28N4O2 — CID 53264692

IUPACN-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline
SMILESCCOc1ccc(NCCc2nc(C(C)(C)C)n[nH]2)cc1OCC
InChIInChI=1S/C18H28N4O2/c1-6-23-14-9-8-13(12-15(14)24-7-2)19-11-10-16-20-17(22-21-16)18(3,4)5/h8-9,12,19H,6-7,10-11H2,1-5H3,(H,20,21,22)
InChIKeyZDGRCFWGBZHLHB-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.55
Rot. Bonds8

About N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline

N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline (PubChem CID 53264692) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline.

Molecular Properties

Compound NameN-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline
PubChem CID53264692
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC NameN-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline
SMILESCCOc1ccc(NCCc2nc(C(C)(C)C)n[nH]2)cc1OCC
InChIInChI=1S/C18H28N4O2/c1-6-23-14-9-8-13(12-15(14)24-7-2)19-11-10-16-20-17(22-21-16)18(3,4)5/h8-9,12,19H,6-7,10-11H2,1-5H3,(H,20,21,22)
InChIKeyZDGRCFWGBZHLHB-UHFFFAOYSA-N
XLogP3.55
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline
CID 53264684
3,4-diethoxy-N-(2-phenylethyl)aniline
CID 29291848
(S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine
CID 97288354
3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527460
N'-(3,4-diethoxyphenyl)propane-1,3-diamine
CID 62505868
3,4-diethoxy-N-(3-methylsulfonylpropyl)aniline
CID 63191159
4-ethoxy-3-methoxy-N-pentylaniline
CID 43229052
3,4-diethoxy-N-hept-6-enylaniline
CID 107006456
4-(3,4-diethoxyanilino)-N-methylbutanamide
CID 63890112
N-butyl-2-(3,4-diethoxyanilino)acetamide
CID 60672654
3,4-diethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62126887
3,4-diethoxy-N-(piperidin-4-ylmethyl)aniline
CID 79699182

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline?
The IUPAC name of N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline (CID 53264692) is N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline.
What is the SMILES notation for N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline?
The canonical SMILES for N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline is CCOc1ccc(NCCc2nc(C(C)(C)C)n[nH]2)cc1OCC.
What is the InChIKey of N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline?
The InChIKey is ZDGRCFWGBZHLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-6-23-14-9-8-13(12-15(14)24-7-2)19-11-10-16-20-17(22-21-16)18(3,4)5/h8-9,12,19H,6-7,10-11H2,1-5H3,(H,20,21,22).
What are the key properties of N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline?
N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline has a molecular weight of 332.45 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-diethoxyaniline is sourced from PubChem (CID 53264692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).