(2S)-N,N-diethyl-4-methyl-1,3-benzodioxole-2-carboxamide

C13H17NO3 — CID 125479578

IUPAC(2S)-N,N-diethyl-4-methyl-1,3-benzodioxole-2-carboxamide
SMILESCCN(CC)C(=O)[C@H]1Oc2cccc(C)c2O1
InChIInChI=1S/C13H17NO3/c1-4-14(5-2)12(15)13-16-10-8-6-7-9(3)11(10)17-13/h6-8,13H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyKFPSBQSRZKYZST-ZDUSSCGKSA-N
MW235.28 g/mol
LogP1.96
Rot. Bonds3

About (2S)-N,N-diethyl-4-methyl-1,3-benzodioxole-2-carboxamide

(2S)-N,N-diethyl-4-methyl-1,3-benzodioxole-2-carboxamide (PubChem CID 125479578) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2S)-N,N-diethyl-4-methyl-1,3-benzodioxole-2-carboxamide.

Molecular Properties

Compound Name(2S)-N,N-diethyl-4-methyl-1,3-benzodioxole-2-carboxamide
PubChem CID125479578
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2S)-N,N-diethyl-4-methyl-1,3-benzodioxole-2-carboxamide
SMILESCCN(CC)C(=O)[C@H]1Oc2cccc(C)c2O1
InChIInChI=1S/C13H17NO3/c1-4-14(5-2)12(15)13-16-10-8-6-7-9(3)11(10)17-13/h6-8,13H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyKFPSBQSRZKYZST-ZDUSSCGKSA-N
XLogP1.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-diethyl-4-methyl-1,3-benzodioxole-2-carboxamide?
The IUPAC name of (2S)-N,N-diethyl-4-methyl-1,3-benzodioxole-2-carboxamide (CID 125479578) is (2S)-N,N-diethyl-4-methyl-1,3-benzodioxole-2-carboxamide.
What is the SMILES notation for (2S)-N,N-diethyl-4-methyl-1,3-benzodioxole-2-carboxamide?
The canonical SMILES for (2S)-N,N-diethyl-4-methyl-1,3-benzodioxole-2-carboxamide is CCN(CC)C(=O)[C@H]1Oc2cccc(C)c2O1.
What is the InChIKey of (2S)-N,N-diethyl-4-methyl-1,3-benzodioxole-2-carboxamide?
The InChIKey is KFPSBQSRZKYZST-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-14(5-2)12(15)13-16-10-8-6-7-9(3)11(10)17-13/h6-8,13H,4-5H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-N,N-diethyl-4-methyl-1,3-benzodioxole-2-carboxamide?
(2S)-N,N-diethyl-4-methyl-1,3-benzodioxole-2-carboxamide has a molecular weight of 235.28 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-diethyl-4-methyl-1,3-benzodioxole-2-carboxamide is sourced from PubChem (CID 125479578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).