3-(4-tert-butylphenyl)-N-prop-2-enylazetidine-1-carboxamide

C17H24N2O — CID 22605403

IUPAC3-(4-tert-butylphenyl)-N-prop-2-enylazetidine-1-carboxamide
SMILESC=CCNC(=O)N1CC(c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C17H24N2O/c1-5-10-18-16(20)19-11-14(12-19)13-6-8-15(9-7-13)17(2,3)4/h5-9,14H,1,10-12H2,2-4H3,(H,18,20)
InChIKeyHGGBUHIEOFXIOX-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.28
Rot. Bonds3

About 3-(4-tert-butylphenyl)-N-prop-2-enylazetidine-1-carboxamide

3-(4-tert-butylphenyl)-N-prop-2-enylazetidine-1-carboxamide (PubChem CID 22605403) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-prop-2-enylazetidine-1-carboxamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-prop-2-enylazetidine-1-carboxamide
PubChem CID22605403
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-(4-tert-butylphenyl)-N-prop-2-enylazetidine-1-carboxamide
SMILESC=CCNC(=O)N1CC(c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C17H24N2O/c1-5-10-18-16(20)19-11-14(12-19)13-6-8-15(9-7-13)17(2,3)4/h5-9,14H,1,10-12H2,2-4H3,(H,18,20)
InChIKeyHGGBUHIEOFXIOX-UHFFFAOYSA-N
XLogP3.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-prop-2-enylazetidine-1-carboxamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-prop-2-enylazetidine-1-carboxamide (CID 22605403) is 3-(4-tert-butylphenyl)-N-prop-2-enylazetidine-1-carboxamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-prop-2-enylazetidine-1-carboxamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-prop-2-enylazetidine-1-carboxamide is C=CCNC(=O)N1CC(c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-prop-2-enylazetidine-1-carboxamide?
The InChIKey is HGGBUHIEOFXIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-5-10-18-16(20)19-11-14(12-19)13-6-8-15(9-7-13)17(2,3)4/h5-9,14H,1,10-12H2,2-4H3,(H,18,20).
What are the key properties of 3-(4-tert-butylphenyl)-N-prop-2-enylazetidine-1-carboxamide?
3-(4-tert-butylphenyl)-N-prop-2-enylazetidine-1-carboxamide has a molecular weight of 272.39 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-prop-2-enylazetidine-1-carboxamide is sourced from PubChem (CID 22605403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).