N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide

C18H20N2O3 — CID 844944

IUPACN-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H20N2O3/c1-3-20(4-2)15-8-6-14(7-9-15)19-18(21)13-5-10-16-17(11-13)23-12-22-16/h5-11H,3-4,12H2,1-2H3,(H,19,21)
InChIKeyXMRSBYITLIHHTB-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.51
Rot. Bonds5

About N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 844944) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID844944
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H20N2O3/c1-3-20(4-2)15-8-6-14(7-9-15)19-18(21)13-5-10-16-17(11-13)23-12-22-16/h5-11H,3-4,12H2,1-2H3,(H,19,21)
InChIKeyXMRSBYITLIHHTB-UHFFFAOYSA-N
XLogP3.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide (CID 844944) is N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide is CCN(CC)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XMRSBYITLIHHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-20(4-2)15-8-6-14(7-9-15)19-18(21)13-5-10-16-17(11-13)23-12-22-16/h5-11H,3-4,12H2,1-2H3,(H,19,21).
What are the key properties of N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 844944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).