N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide

C17H17NO4 — CID 2996143

IUPACN-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(OCCNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO4/c1-12-2-5-14(6-3-12)20-9-8-18-17(19)13-4-7-15-16(10-13)22-11-21-15/h2-7,10H,8-9,11H2,1H3,(H,18,19)
InChIKeyZCJIOGMOISQVLB-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.53
Rot. Bonds5

About N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 2996143) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID2996143
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC NameN-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(OCCNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO4/c1-12-2-5-14(6-3-12)20-9-8-18-17(19)13-4-7-15-16(10-13)22-11-21-15/h2-7,10H,8-9,11H2,1H3,(H,18,19)
InChIKeyZCJIOGMOISQVLB-UHFFFAOYSA-N
XLogP2.53
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide (CID 2996143) is N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(OCCNC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZCJIOGMOISQVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-12-2-5-14(6-3-12)20-9-8-18-17(19)13-4-7-15-16(10-13)22-11-21-15/h2-7,10H,8-9,11H2,1H3,(H,18,19).
What are the key properties of N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 299.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2996143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).