1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one

C23H31NO2 — CID 70452860

IUPAC1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one
SMILESCCC(C(=O)c1ccc(OCCCN(CC)CC)cc1)c1ccccc1
InChIInChI=1S/C23H31NO2/c1-4-22(19-11-8-7-9-12-19)23(25)20-13-15-21(16-14-20)26-18-10-17-24(5-2)6-3/h7-9,11-16,22H,4-6,10,17-18H2,1-3H3
InChIKeyPIBAQODSUNYNOI-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.17
Rot. Bonds11

About 1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one

1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one (PubChem CID 70452860) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one
PubChem CID70452860
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one
SMILESCCC(C(=O)c1ccc(OCCCN(CC)CC)cc1)c1ccccc1
InChIInChI=1S/C23H31NO2/c1-4-22(19-11-8-7-9-12-19)23(25)20-13-15-21(16-14-20)26-18-10-17-24(5-2)6-3/h7-9,11-16,22H,4-6,10,17-18H2,1-3H3
InChIKeyPIBAQODSUNYNOI-UHFFFAOYSA-N
XLogP5.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylpropan-1-one
CID 155387268
1,2-bis(4-phenylmethoxyphenyl)butan-1-one
CID 70452916
1-[4-[3-(diethylamino)propoxy]phenyl]ethanone;methane
CID 161301503
[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone
CID 58184911
methyl 4-[3-(diethylamino)propoxy]benzoate
CID 18508138
2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone
CID 86591969
(2R)-1-(4-hydroxyphenyl)-2-phenylbutan-1-one
CID 914909
1-(4-butoxyphenyl)-2-phenylpropan-1-one
CID 101074435
1-(4-cyclopropyloxyphenyl)-2-phenylbutan-1-one
CID 115812788
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
(2R)-2-[[4-[2-(diethylamino)ethoxy]benzoyl]amino]-2-phenylacetic acid
CID 119367704
1-(4-iodophenyl)-2-phenylbutan-1-one
CID 11772471

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one?
The IUPAC name of 1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one (CID 70452860) is 1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one is CCC(C(=O)c1ccc(OCCCN(CC)CC)cc1)c1ccccc1.
What is the InChIKey of 1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one?
The InChIKey is PIBAQODSUNYNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2/c1-4-22(19-11-8-7-9-12-19)23(25)20-13-15-21(16-14-20)26-18-10-17-24(5-2)6-3/h7-9,11-16,22H,4-6,10,17-18H2,1-3H3.
What are the key properties of 1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one?
1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one has a molecular weight of 353.51 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one is sourced from PubChem (CID 70452860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).