N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide

C16H20N2O4 — CID 168989796

IUPACN-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)C1CN(C)C1
InChIInChI=1S/C16H20N2O4/c1-10(18(3)16(20)12-7-17(2)8-12)15(19)11-4-5-13-14(6-11)22-9-21-13/h4-6,10,12H,7-9H2,1-3H3
InChIKeyKJJQZGCJXYNWEK-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.01
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide

N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide (PubChem CID 168989796) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide
PubChem CID168989796
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)C1CN(C)C1
InChIInChI=1S/C16H20N2O4/c1-10(18(3)16(20)12-7-17(2)8-12)15(19)11-4-5-13-14(6-11)22-9-21-13/h4-6,10,12H,7-9H2,1-3H3
InChIKeyKJJQZGCJXYNWEK-UHFFFAOYSA-N
XLogP1.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide;propane
CID 168989795
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methyloxane-4-carboxamide
CID 168989886
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethyl-4H-pyridine-3-carboxamide
CID 168989738
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethyl-4H-pyridine-3-carboxamide
CID 168990125
N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethyl-4H-pyridine-3-carboxamide
CID 168989725
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 168989710
(2S)-2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 177118532
2-amino-N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpentanamide
CID 168990288
2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 168990157
CID 174080937
CID 174080937
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-(4-methylpiperazin-1-yl)acetate
CID 168989771

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide (CID 168989796) is N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide is CC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)C1CN(C)C1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide?
The InChIKey is KJJQZGCJXYNWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-10(18(3)16(20)12-7-17(2)8-12)15(19)11-4-5-13-14(6-11)22-9-21-13/h4-6,10,12H,7-9H2,1-3H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide has a molecular weight of 304.35 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide is sourced from PubChem (CID 168989796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).