N-(1,3-benzodioxol-5-yl)-N-ethyl-2,4-dimethyl-6-oxopyran-3-carboxamide

C17H17NO5 — CID 930850

IUPACN-(1,3-benzodioxol-5-yl)-N-ethyl-2,4-dimethyl-6-oxopyran-3-carboxamide
SMILESCCN(C(=O)c1c(C)cc(=O)oc1C)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO5/c1-4-18(12-5-6-13-14(8-12)22-9-21-13)17(20)16-10(2)7-15(19)23-11(16)3/h5-8H,4,9H2,1-3H3
InChIKeyKVFNJXRDXQNHRC-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.65
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-N-ethyl-2,4-dimethyl-6-oxopyran-3-carboxamide

N-(1,3-benzodioxol-5-yl)-N-ethyl-2,4-dimethyl-6-oxopyran-3-carboxamide (PubChem CID 930850) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-ethyl-2,4-dimethyl-6-oxopyran-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-ethyl-2,4-dimethyl-6-oxopyran-3-carboxamide
PubChem CID930850
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-ethyl-2,4-dimethyl-6-oxopyran-3-carboxamide
SMILESCCN(C(=O)c1c(C)cc(=O)oc1C)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO5/c1-4-18(12-5-6-13-14(8-12)22-9-21-13)17(20)16-10(2)7-15(19)23-11(16)3/h5-8H,4,9H2,1-3H3
InChIKeyKVFNJXRDXQNHRC-UHFFFAOYSA-N
XLogP2.65
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-ethyl-2,4-dimethyl-6-oxopyran-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-ethyl-2,4-dimethyl-6-oxopyran-3-carboxamide (CID 930850) is N-(1,3-benzodioxol-5-yl)-N-ethyl-2,4-dimethyl-6-oxopyran-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-ethyl-2,4-dimethyl-6-oxopyran-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-ethyl-2,4-dimethyl-6-oxopyran-3-carboxamide is CCN(C(=O)c1c(C)cc(=O)oc1C)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-ethyl-2,4-dimethyl-6-oxopyran-3-carboxamide?
The InChIKey is KVFNJXRDXQNHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-4-18(12-5-6-13-14(8-12)22-9-21-13)17(20)16-10(2)7-15(19)23-11(16)3/h5-8H,4,9H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-ethyl-2,4-dimethyl-6-oxopyran-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-N-ethyl-2,4-dimethyl-6-oxopyran-3-carboxamide has a molecular weight of 315.33 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-ethyl-2,4-dimethyl-6-oxopyran-3-carboxamide is sourced from PubChem (CID 930850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).