2-[4-(dimethylamino)phenyl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide

C19H27N5O2 — CID 91783484

IUPAC2-[4-(dimethylamino)phenyl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)Cc2ccc(N(C)C)cc2)C1
InChIInChI=1S/C19H27N5O2/c1-4-24-17(12-25)21-22-19(24)14-10-15(11-14)20-18(26)9-13-5-7-16(8-6-13)23(2)3/h5-8,14-15,25H,4,9-12H2,1-3H3,(H,20,26)
InChIKeyZOHDRNVGXWGLFB-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.46
Rot. Bonds7

About 2-[4-(dimethylamino)phenyl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide

2-[4-(dimethylamino)phenyl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide (PubChem CID 91783484) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide
PubChem CID91783484
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name2-[4-(dimethylamino)phenyl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)Cc2ccc(N(C)C)cc2)C1
InChIInChI=1S/C19H27N5O2/c1-4-24-17(12-25)21-22-19(24)14-10-15(11-14)20-18(26)9-13-5-7-16(8-6-13)23(2)3/h5-8,14-15,25H,4,9-12H2,1-3H3,(H,20,26)
InChIKeyZOHDRNVGXWGLFB-UHFFFAOYSA-N
XLogP1.46
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide (CID 91783484) is 2-[4-(dimethylamino)phenyl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide is CCn1c(CO)nnc1C1CC(NC(=O)Cc2ccc(N(C)C)cc2)C1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The InChIKey is ZOHDRNVGXWGLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-4-24-17(12-25)21-22-19(24)14-10-15(11-14)20-18(26)9-13-5-7-16(8-6-13)23(2)3/h5-8,14-15,25H,4,9-12H2,1-3H3,(H,20,26).
What are the key properties of 2-[4-(dimethylamino)phenyl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
2-[4-(dimethylamino)phenyl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide has a molecular weight of 357.46 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide is sourced from PubChem (CID 91783484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).