2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

C18H25N3O3 — CID 170980066

IUPAC2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N(C)Cc1cc(C2CNC2)ccc1C=O
InChIInChI=1S/C18H25N3O3/c1-19-18(24)17(4-3-7-22)21(2)11-15-8-13(16-9-20-10-16)5-6-14(15)12-23/h5-8,12,16-17,20H,3-4,9-11H2,1-2H3,(H,19,24)
InChIKeyUQZJSVJRGBMQMH-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.71
Rot. Bonds9

About 2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide

2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (PubChem CID 170980066) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
PubChem CID170980066
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N(C)Cc1cc(C2CNC2)ccc1C=O
InChIInChI=1S/C18H25N3O3/c1-19-18(24)17(4-3-7-22)21(2)11-15-8-13(16-9-20-10-16)5-6-14(15)12-23/h5-8,12,16-17,20H,3-4,9-11H2,1-2H3,(H,19,24)
InChIKeyUQZJSVJRGBMQMH-UHFFFAOYSA-N
XLogP0.71
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide (CID 170980066) is 2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N(C)Cc1cc(C2CNC2)ccc1C=O.
What is the InChIKey of 2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
The InChIKey is UQZJSVJRGBMQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-19-18(24)17(4-3-7-22)21(2)11-15-8-13(16-9-20-10-16)5-6-14(15)12-23/h5-8,12,16-17,20H,3-4,9-11H2,1-2H3,(H,19,24).
What are the key properties of 2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide?
2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide has a molecular weight of 331.42 g/mol, XLogP of 0.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(azetidin-3-yl)-2-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 170980066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).