azetidine;N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbut-3-ynamide;ethane

C20H30N2O3 — CID 166468701

IUPACazetidine;N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbut-3-ynamide;ethane
SMILESC#CCC(=O)N(C)C(C)Cc1ccc2c(c1)OCO2.C1CNC1.CC
InChIInChI=1S/C15H17NO3.C3H7N.C2H6/c1-4-5-15(17)16(3)11(2)8-12-6-7-13-14(9-12)19-10-18-13;1-2-4-3-1;1-2/h1,6-7,9,11H,5,8,10H2,2-3H3;4H,1-3H2;1-2H3
InChIKeyJAEHCXKWCQZAPE-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.83
Rot. Bonds4

About azetidine;N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbut-3-ynamide;ethane

azetidine;N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbut-3-ynamide;ethane (PubChem CID 166468701) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is azetidine;N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbut-3-ynamide;ethane.

Molecular Properties

Compound Nameazetidine;N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbut-3-ynamide;ethane
PubChem CID166468701
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nameazetidine;N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbut-3-ynamide;ethane
SMILESC#CCC(=O)N(C)C(C)Cc1ccc2c(c1)OCO2.C1CNC1.CC
InChIInChI=1S/C15H17NO3.C3H7N.C2H6/c1-4-5-15(17)16(3)11(2)8-12-6-7-13-14(9-12)19-10-18-13;1-2-4-3-1;1-2/h1,6-7,9,11H,5,8,10H2,2-3H3;4H,1-3H2;1-2H3
InChIKeyJAEHCXKWCQZAPE-UHFFFAOYSA-N
XLogP2.83
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-hydroxy-N-methylpropanamide
CID 166468308
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide
CID 166468601
tert-butyl 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoate
CID 166468350
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 169286660
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-methoxy-N,3-dimethylbutanamide
CID 167310088
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,4-dimethylpentanamide
CID 169286663
(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid
CID 167310185
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-tert-butyl-N-methylazetidine-3-carboxamide
CID 166468659
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(dimethylamino)-N-ethylpropanamide
CID 168989439
[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate
CID 166468611

Frequently Asked Questions

What is the IUPAC name of azetidine;N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbut-3-ynamide;ethane?
The IUPAC name of azetidine;N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbut-3-ynamide;ethane (CID 166468701) is azetidine;N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbut-3-ynamide;ethane.
What is the SMILES notation for azetidine;N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbut-3-ynamide;ethane?
The canonical SMILES for azetidine;N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbut-3-ynamide;ethane is C#CCC(=O)N(C)C(C)Cc1ccc2c(c1)OCO2.C1CNC1.CC.
What is the InChIKey of azetidine;N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbut-3-ynamide;ethane?
The InChIKey is JAEHCXKWCQZAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3.C3H7N.C2H6/c1-4-5-15(17)16(3)11(2)8-12-6-7-13-14(9-12)19-10-18-13;1-2-4-3-1;1-2/h1,6-7,9,11H,5,8,10H2,2-3H3;4H,1-3H2;1-2H3.
What are the key properties of azetidine;N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbut-3-ynamide;ethane?
azetidine;N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbut-3-ynamide;ethane has a molecular weight of 346.47 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine;N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbut-3-ynamide;ethane is sourced from PubChem (CID 166468701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).