N-[2-(4-aminophenyl)ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide;hydrochloride

C20H24ClFN2O2 — CID 119547579

IUPACN-[2-(4-aminophenyl)ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide;hydrochloride
SMILESCl.Nc1ccc(CCNC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1
InChIInChI=1S/C20H23FN2O2.ClH/c21-17-5-3-16(4-6-17)20(10-13-25-14-11-20)19(24)23-12-9-15-1-7-18(22)8-2-15;/h1-8H,9-14,22H2,(H,23,24);1H
InChIKeyPRQRQFZWPLLRAA-UHFFFAOYSA-N
MW378.88 g/mol
LogP3.24
Rot. Bonds5

About N-[2-(4-aminophenyl)ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide;hydrochloride

N-[2-(4-aminophenyl)ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide;hydrochloride (PubChem CID 119547579) has the molecular formula C20H24ClFN2O2 and a molecular weight of 378.88 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide;hydrochloride
PubChem CID119547579
Molecular FormulaC20H24ClFN2O2
Molecular Weight378.88 g/mol
Exact Mass378.15
IUPAC NameN-[2-(4-aminophenyl)ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide;hydrochloride
SMILESCl.Nc1ccc(CCNC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1
InChIInChI=1S/C20H23FN2O2.ClH/c21-17-5-3-16(4-6-17)20(10-13-25-14-11-20)19(24)23-12-9-15-1-7-18(22)8-2-15;/h1-8H,9-14,22H2,(H,23,24);1H
InChIKeyPRQRQFZWPLLRAA-UHFFFAOYSA-N
XLogP3.24
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 119549251
4-(4-fluorophenyl)-N-[2-(3-methoxyphenyl)ethyl]oxane-4-carboxamide
CID 27456725
4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid
CID 119128032
N-[2-(4-aminophenyl)ethyl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119548194
N-[2-(4-aminophenyl)ethyl]-1-(3-fluorophenyl)cyclobutane-1-carboxamide;hydrochloride
CID 119547553
N-(3,3-diphenylpropyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 27456804
4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid
CID 119128001
N-(2-aminoethyl)-1-(4-fluorophenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119384814
N-[2-(4-aminophenyl)ethyl]-1-(3-bromophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119548478
1-(4-aminophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 115913761
N-[2-(4-aminophenyl)ethyl]-1-(3-chlorophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119547500
N-[2-(4-aminophenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119549712

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide;hydrochloride?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide;hydrochloride (CID 119547579) is N-[2-(4-aminophenyl)ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide;hydrochloride is Cl.Nc1ccc(CCNC(=O)C2(c3ccc(F)cc3)CCOCC2)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide;hydrochloride?
The InChIKey is PRQRQFZWPLLRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2.ClH/c21-17-5-3-16(4-6-17)20(10-13-25-14-11-20)19(24)23-12-9-15-1-7-18(22)8-2-15;/h1-8H,9-14,22H2,(H,23,24);1H.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide;hydrochloride?
N-[2-(4-aminophenyl)ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide;hydrochloride has a molecular weight of 378.88 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-4-(4-fluorophenyl)oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 119547579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).