N,N-diethyl-5-(hydroxymethyl)-1,3-benzodioxole-2-carboxamide

C13H17NO4 — CID 134101079

IUPACN,N-diethyl-5-(hydroxymethyl)-1,3-benzodioxole-2-carboxamide
SMILESCCN(CC)C(=O)C1Oc2ccc(CO)cc2O1
InChIInChI=1S/C13H17NO4/c1-3-14(4-2)12(16)13-17-10-6-5-9(8-15)7-11(10)18-13/h5-7,13,15H,3-4,8H2,1-2H3
InChIKeyKRNUHTDVUXZNSV-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.14
Rot. Bonds4

About N,N-diethyl-5-(hydroxymethyl)-1,3-benzodioxole-2-carboxamide

N,N-diethyl-5-(hydroxymethyl)-1,3-benzodioxole-2-carboxamide (PubChem CID 134101079) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is N,N-diethyl-5-(hydroxymethyl)-1,3-benzodioxole-2-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-5-(hydroxymethyl)-1,3-benzodioxole-2-carboxamide
PubChem CID134101079
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC NameN,N-diethyl-5-(hydroxymethyl)-1,3-benzodioxole-2-carboxamide
SMILESCCN(CC)C(=O)C1Oc2ccc(CO)cc2O1
InChIInChI=1S/C13H17NO4/c1-3-14(4-2)12(16)13-17-10-6-5-9(8-15)7-11(10)18-13/h5-7,13,15H,3-4,8H2,1-2H3
InChIKeyKRNUHTDVUXZNSV-UHFFFAOYSA-N
XLogP1.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-(hydroxymethyl)-1,3-benzodioxole-2-carboxamide?
The IUPAC name of N,N-diethyl-5-(hydroxymethyl)-1,3-benzodioxole-2-carboxamide (CID 134101079) is N,N-diethyl-5-(hydroxymethyl)-1,3-benzodioxole-2-carboxamide.
What is the SMILES notation for N,N-diethyl-5-(hydroxymethyl)-1,3-benzodioxole-2-carboxamide?
The canonical SMILES for N,N-diethyl-5-(hydroxymethyl)-1,3-benzodioxole-2-carboxamide is CCN(CC)C(=O)C1Oc2ccc(CO)cc2O1.
What is the InChIKey of N,N-diethyl-5-(hydroxymethyl)-1,3-benzodioxole-2-carboxamide?
The InChIKey is KRNUHTDVUXZNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-14(4-2)12(16)13-17-10-6-5-9(8-15)7-11(10)18-13/h5-7,13,15H,3-4,8H2,1-2H3.
What are the key properties of N,N-diethyl-5-(hydroxymethyl)-1,3-benzodioxole-2-carboxamide?
N,N-diethyl-5-(hydroxymethyl)-1,3-benzodioxole-2-carboxamide has a molecular weight of 251.28 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-(hydroxymethyl)-1,3-benzodioxole-2-carboxamide is sourced from PubChem (CID 134101079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).