N-[2-(4-aminophenyl)ethyl]-2-phenyloxane-3-carboxamide;hydrochloride

C20H25ClN2O2 — CID 119548045

IUPACN-[2-(4-aminophenyl)ethyl]-2-phenyloxane-3-carboxamide;hydrochloride
SMILESCl.Nc1ccc(CCNC(=O)C2CCCOC2c2ccccc2)cc1
InChIInChI=1S/C20H24N2O2.ClH/c21-17-10-8-15(9-11-17)12-13-22-20(23)18-7-4-14-24-19(18)16-5-2-1-3-6-16;/h1-3,5-6,8-11,18-19H,4,7,12-14,21H2,(H,22,23);1H
InChIKeyZHUMPEZYOCLETB-UHFFFAOYSA-N
MW360.88 g/mol
LogP3.52
Rot. Bonds5

About N-[2-(4-aminophenyl)ethyl]-2-phenyloxane-3-carboxamide;hydrochloride

N-[2-(4-aminophenyl)ethyl]-2-phenyloxane-3-carboxamide;hydrochloride (PubChem CID 119548045) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.88 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-2-phenyloxane-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-2-phenyloxane-3-carboxamide;hydrochloride
PubChem CID119548045
Molecular FormulaC20H25ClN2O2
Molecular Weight360.88 g/mol
Exact Mass360.16
IUPAC NameN-[2-(4-aminophenyl)ethyl]-2-phenyloxane-3-carboxamide;hydrochloride
SMILESCl.Nc1ccc(CCNC(=O)C2CCCOC2c2ccccc2)cc1
InChIInChI=1S/C20H24N2O2.ClH/c21-17-10-8-15(9-11-17)12-13-22-20(23)18-7-4-14-24-19(18)16-5-2-1-3-6-16;/h1-3,5-6,8-11,18-19H,4,7,12-14,21H2,(H,22,23);1H
InChIKeyZHUMPEZYOCLETB-UHFFFAOYSA-N
XLogP3.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.88
LogP ≤ 53.52
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

5-[(2-phenyloxane-3-carbonyl)amino]pentanoic acid
CID 119235243
3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid
CID 119252582
N-[3-(3-bromophenyl)propyl]-2-phenyloxane-3-carboxamide
CID 86901490
N-(2-amino-2-cyclopropylethyl)-2-phenyloxane-3-carboxamide
CID 115301019
N-[2-(4-aminophenyl)ethyl]cyclohexanecarboxamide;hydrochloride
CID 119260663
cis-(1R,2S)-2-hydroxy-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 13313986
(2R,3R)-N-[(4-carbamoyloxan-4-yl)methyl]-2-phenyloxane-3-carboxamide
CID 94661285
2-phenyl-N-(piperidin-3-ylmethyl)oxane-3-carboxamide;hydrochloride
CID 119461036
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid
CID 119171119
2-phenyloxolane-3-carbohydrazide
CID 122235516
N-[2-(4-aminophenyl)ethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 81479001

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-phenyloxane-3-carboxamide;hydrochloride?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-phenyloxane-3-carboxamide;hydrochloride (CID 119548045) is N-[2-(4-aminophenyl)ethyl]-2-phenyloxane-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-2-phenyloxane-3-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-2-phenyloxane-3-carboxamide;hydrochloride is Cl.Nc1ccc(CCNC(=O)C2CCCOC2c2ccccc2)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-2-phenyloxane-3-carboxamide;hydrochloride?
The InChIKey is ZHUMPEZYOCLETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2.ClH/c21-17-10-8-15(9-11-17)12-13-22-20(23)18-7-4-14-24-19(18)16-5-2-1-3-6-16;/h1-3,5-6,8-11,18-19H,4,7,12-14,21H2,(H,22,23);1H.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-2-phenyloxane-3-carboxamide;hydrochloride?
N-[2-(4-aminophenyl)ethyl]-2-phenyloxane-3-carboxamide;hydrochloride has a molecular weight of 360.88 g/mol, XLogP of 3.52, 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]-2-phenyloxane-3-carboxamide;hydrochloride is sourced from PubChem (CID 119548045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).