N-[2-(4-aminophenoxy)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C17H18N2O2 — CID 66397239

IUPACN-[2-(4-aminophenoxy)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESNc1ccc(OCCNC(=O)C2Cc3ccccc32)cc1
InChIInChI=1S/C17H18N2O2/c18-13-5-7-14(8-6-13)21-10-9-19-17(20)16-11-12-3-1-2-4-15(12)16/h1-8,16H,9-11,18H2,(H,19,20)
InChIKeyNVHVVMBUJPJDLH-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.10
Rot. Bonds5

About N-[2-(4-aminophenoxy)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-[2-(4-aminophenoxy)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 66397239) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-[2-(4-aminophenoxy)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-[2-(4-aminophenoxy)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID66397239
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC NameN-[2-(4-aminophenoxy)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESNc1ccc(OCCNC(=O)C2Cc3ccccc32)cc1
InChIInChI=1S/C17H18N2O2/c18-13-5-7-14(8-6-13)21-10-9-19-17(20)16-11-12-3-1-2-4-15(12)16/h1-8,16H,9-11,18H2,(H,19,20)
InChIKeyNVHVVMBUJPJDLH-UHFFFAOYSA-N
XLogP2.10
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-aminoethoxy)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396655
N-(2-chloroethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396131
N-(3-amino-3-sulfanylidenepropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396706
N-(6-chlorohexyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 107847144
N-(4-hydroxybutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 106843816
N-[2-(4-aminophenoxy)ethyl]benzamide
CID 14121577
N-(3-chlorobutyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114301657
N-[(4-hydroxycyclohexyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 106122427
N-(2,2-dimethoxyethyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395346
N-[2-(2-hydroxypropylamino)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 104593752
N-[(2R)-2-hydroxypropyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 83032513
N-(3-amino-2-methylpropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66395688

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenoxy)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-[2-(4-aminophenoxy)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 66397239) is N-[2-(4-aminophenoxy)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-[2-(4-aminophenoxy)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-[2-(4-aminophenoxy)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is Nc1ccc(OCCNC(=O)C2Cc3ccccc32)cc1.
What is the InChIKey of N-[2-(4-aminophenoxy)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is NVHVVMBUJPJDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c18-13-5-7-14(8-6-13)21-10-9-19-17(20)16-11-12-3-1-2-4-15(12)16/h1-8,16H,9-11,18H2,(H,19,20).
What are the key properties of N-[2-(4-aminophenoxy)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-[2-(4-aminophenoxy)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 282.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenoxy)ethyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 66397239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).