1-[2,6-diethoxy-4-[1-(4-phenylbutylamino)ethyl]phenyl]ethanone;hydrochloride

C24H34ClNO3 — CID 175217360

IUPAC1-[2,6-diethoxy-4-[1-(4-phenylbutylamino)ethyl]phenyl]ethanone;hydrochloride
SMILESCCOc1cc(C(C)NCCCCc2ccccc2)cc(OCC)c1C(C)=O.Cl
InChIInChI=1S/C24H33NO3.ClH/c1-5-27-22-16-21(17-23(28-6-2)24(22)19(4)26)18(3)25-15-11-10-14-20-12-8-7-9-13-20;/h7-9,12-13,16-18,25H,5-6,10-11,14-15H2,1-4H3;1H
InChIKeyWWZGWHHALZISIU-UHFFFAOYSA-N
MW419.99 g/mol
LogP5.78
Rot. Bonds12

About 1-[2,6-diethoxy-4-[1-(4-phenylbutylamino)ethyl]phenyl]ethanone;hydrochloride

1-[2,6-diethoxy-4-[1-(4-phenylbutylamino)ethyl]phenyl]ethanone;hydrochloride (PubChem CID 175217360) has the molecular formula C24H34ClNO3 and a molecular weight of 419.99 g/mol. Its IUPAC name is 1-[2,6-diethoxy-4-[1-(4-phenylbutylamino)ethyl]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2,6-diethoxy-4-[1-(4-phenylbutylamino)ethyl]phenyl]ethanone;hydrochloride
PubChem CID175217360
Molecular FormulaC24H34ClNO3
Molecular Weight419.99 g/mol
Exact Mass419.22
IUPAC Name1-[2,6-diethoxy-4-[1-(4-phenylbutylamino)ethyl]phenyl]ethanone;hydrochloride
SMILESCCOc1cc(C(C)NCCCCc2ccccc2)cc(OCC)c1C(C)=O.Cl
InChIInChI=1S/C24H33NO3.ClH/c1-5-27-22-16-21(17-23(28-6-2)24(22)19(4)26)18(3)25-15-11-10-14-20-12-8-7-9-13-20;/h7-9,12-13,16-18,25H,5-6,10-11,14-15H2,1-4H3;1H
InChIKeyWWZGWHHALZISIU-UHFFFAOYSA-N
XLogP5.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.99
LogP ≤ 55.78
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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Related Compounds

N-[1-(3,5-diethoxyphenyl)ethyl]-4-phenylbutan-1-amine
CID 155595556
3-[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-1-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea
CID 163405656
N-[1-(4-methylphenyl)ethyl]-4-phenylbutan-1-amine
CID 114333277
1-[(4-acetyl-3,5-diethoxyphenyl)methyl]-1-(4-phenylbutyl)urea
CID 167095993
N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine
CID 104893840
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-phenylbutan-1-amine
CID 104893847
1-[1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea
CID 175217736
N-[1-[4-(2-ethoxyethoxy)phenyl]ethyl]-3-phenylpropan-1-amine
CID 54804632
(2S)-2-(5-phenylpentylamino)propanoic acid
CID 70498389
1-(2-ethoxyphenyl)-3-(4-phenylbutyl)urea
CID 24818671
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-phenylacetamide
CID 7311223
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 29042009

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-diethoxy-4-[1-(4-phenylbutylamino)ethyl]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[2,6-diethoxy-4-[1-(4-phenylbutylamino)ethyl]phenyl]ethanone;hydrochloride (CID 175217360) is 1-[2,6-diethoxy-4-[1-(4-phenylbutylamino)ethyl]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[2,6-diethoxy-4-[1-(4-phenylbutylamino)ethyl]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[2,6-diethoxy-4-[1-(4-phenylbutylamino)ethyl]phenyl]ethanone;hydrochloride is CCOc1cc(C(C)NCCCCc2ccccc2)cc(OCC)c1C(C)=O.Cl.
What is the InChIKey of 1-[2,6-diethoxy-4-[1-(4-phenylbutylamino)ethyl]phenyl]ethanone;hydrochloride?
The InChIKey is WWZGWHHALZISIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3.ClH/c1-5-27-22-16-21(17-23(28-6-2)24(22)19(4)26)18(3)25-15-11-10-14-20-12-8-7-9-13-20;/h7-9,12-13,16-18,25H,5-6,10-11,14-15H2,1-4H3;1H.
What are the key properties of 1-[2,6-diethoxy-4-[1-(4-phenylbutylamino)ethyl]phenyl]ethanone;hydrochloride?
1-[2,6-diethoxy-4-[1-(4-phenylbutylamino)ethyl]phenyl]ethanone;hydrochloride has a molecular weight of 419.99 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-diethoxy-4-[1-(4-phenylbutylamino)ethyl]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 175217360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).