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

C19H28N2O4 — CID 168989795

IUPACN-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide;propane
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)C1CN(C)C1.CCC
InChIInChI=1S/C16H20N2O4.C3H8/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;1-3-2/h4-6,10,12H,7-9H2,1-3H3;3H2,1-2H3
InChIKeyGCYVLYGNYHMCMZ-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.42
Rot. Bonds4

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

N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide;propane (PubChem CID 168989795) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide;propane.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide;propane
PubChem CID168989795
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide;propane
SMILESCC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)C1CN(C)C1.CCC
InChIInChI=1S/C16H20N2O4.C3H8/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;1-3-2/h4-6,10,12H,7-9H2,1-3H3;3H2,1-2H3
InChIKeyGCYVLYGNYHMCMZ-UHFFFAOYSA-N
XLogP2.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.42
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
CID 168989796
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
2-amino-N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpentanamide
CID 168990288
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
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethyl-4H-pyridine-3-carboxamide
CID 168989738
2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 168990157
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-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-1-butyl-N-methyl-4H-pyridine-3-carboxamide
CID 168989940
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl ethyl carbonate
CID 168989882

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;propane?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide;propane (CID 168989795) is N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide;propane.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide;propane?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide;propane is CC(C(=O)c1ccc2c(c1)OCO2)N(C)C(=O)C1CN(C)C1.CCC.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide;propane?
The InChIKey is GCYVLYGNYHMCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4.C3H8/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;1-3-2/h4-6,10,12H,7-9H2,1-3H3;3H2,1-2H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide;propane?
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide;propane has a molecular weight of 348.44 g/mol, XLogP of 2.42, 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;propane is sourced from PubChem (CID 168989795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).