N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C18H20N2O4 — CID 119549582

IUPACN-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NCCc2ccc(N)cc2)cc2c1OCCO2
InChIInChI=1S/C18H20N2O4/c1-22-15-10-13(11-16-17(15)24-9-8-23-16)18(21)20-7-6-12-2-4-14(19)5-3-12/h2-5,10-11H,6-9,19H2,1H3,(H,20,21)
InChIKeyRQBCBACXDCLOLQ-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.02
Rot. Bonds5

About N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 119549582) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID119549582
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC NameN-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NCCc2ccc(N)cc2)cc2c1OCCO2
InChIInChI=1S/C18H20N2O4/c1-22-15-10-13(11-16-17(15)24-9-8-23-16)18(21)20-7-6-12-2-4-14(19)5-3-12/h2-5,10-11H,6-9,19H2,1H3,(H,20,21)
InChIKeyRQBCBACXDCLOLQ-UHFFFAOYSA-N
XLogP2.02
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-butoxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55752152
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782296
N-[2-(ethylamino)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119509241
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782310
N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777041
N-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24548233
N-(2-tert-butylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 71879810
N-[2-(4-tert-butylphenoxy)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24548392
6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29206385
N-[2-(4-aminophenyl)ethyl]-3-hydroxy-4-methoxybenzamide
CID 79737144
5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
5-methoxy-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17472806

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 119549582) is N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)NCCc2ccc(N)cc2)cc2c1OCCO2.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is RQBCBACXDCLOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-22-15-10-13(11-16-17(15)24-9-8-23-16)18(21)20-7-6-12-2-4-14(19)5-3-12/h2-5,10-11H,6-9,19H2,1H3,(H,20,21).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 119549582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).