3-(3-ethyl-3-hydroxyazetidin-1-yl)-N,N-dimethyl-4-nitrobenzamide

C14H19N3O4 — CID 82990933

IUPAC3-(3-ethyl-3-hydroxyazetidin-1-yl)-N,N-dimethyl-4-nitrobenzamide
SMILESCCC1(O)CN(c2cc(C(=O)N(C)C)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19N3O4/c1-4-14(19)8-16(9-14)12-7-10(13(18)15(2)3)5-6-11(12)17(20)21/h5-7,19H,4,8-9H2,1-3H3
InChIKeyPXUHCODIFDHUKA-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.26
Rot. Bonds4

About 3-(3-ethyl-3-hydroxyazetidin-1-yl)-N,N-dimethyl-4-nitrobenzamide

3-(3-ethyl-3-hydroxyazetidin-1-yl)-N,N-dimethyl-4-nitrobenzamide (PubChem CID 82990933) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(3-ethyl-3-hydroxyazetidin-1-yl)-N,N-dimethyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(3-ethyl-3-hydroxyazetidin-1-yl)-N,N-dimethyl-4-nitrobenzamide
PubChem CID82990933
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-(3-ethyl-3-hydroxyazetidin-1-yl)-N,N-dimethyl-4-nitrobenzamide
SMILESCCC1(O)CN(c2cc(C(=O)N(C)C)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19N3O4/c1-4-14(19)8-16(9-14)12-7-10(13(18)15(2)3)5-6-11(12)17(20)21/h5-7,19H,4,8-9H2,1-3H3
InChIKeyPXUHCODIFDHUKA-UHFFFAOYSA-N
XLogP1.26
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide
CID 106673469
3-(3-hydroxy-3-methylazetidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988947
1-(5-chloro-2-nitrophenyl)-3-propylazetidin-3-ol
CID 113316455
4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide
CID 82992525
3-ethyl-1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-ol
CID 106750079
4-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461
1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol
CID 113459385
N-ethyl-4-nitro-3-(4-oxopiperidin-1-yl)benzamide
CID 82989801
4-(2-ethylimidazol-1-yl)-N,N-dimethyl-3-nitrobenzamide
CID 82990561
N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide
CID 82993205
3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide
CID 82989102
N,N-dimethyl-3-nitro-4-propoxybenzamide
CID 58723944

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-3-hydroxyazetidin-1-yl)-N,N-dimethyl-4-nitrobenzamide?
The IUPAC name of 3-(3-ethyl-3-hydroxyazetidin-1-yl)-N,N-dimethyl-4-nitrobenzamide (CID 82990933) is 3-(3-ethyl-3-hydroxyazetidin-1-yl)-N,N-dimethyl-4-nitrobenzamide.
What is the SMILES notation for 3-(3-ethyl-3-hydroxyazetidin-1-yl)-N,N-dimethyl-4-nitrobenzamide?
The canonical SMILES for 3-(3-ethyl-3-hydroxyazetidin-1-yl)-N,N-dimethyl-4-nitrobenzamide is CCC1(O)CN(c2cc(C(=O)N(C)C)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-(3-ethyl-3-hydroxyazetidin-1-yl)-N,N-dimethyl-4-nitrobenzamide?
The InChIKey is PXUHCODIFDHUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-4-14(19)8-16(9-14)12-7-10(13(18)15(2)3)5-6-11(12)17(20)21/h5-7,19H,4,8-9H2,1-3H3.
What are the key properties of 3-(3-ethyl-3-hydroxyazetidin-1-yl)-N,N-dimethyl-4-nitrobenzamide?
3-(3-ethyl-3-hydroxyazetidin-1-yl)-N,N-dimethyl-4-nitrobenzamide has a molecular weight of 293.32 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-3-hydroxyazetidin-1-yl)-N,N-dimethyl-4-nitrobenzamide is sourced from PubChem (CID 82990933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).