1-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-3,3-diphenylpropan-1-one

C30H37NO2 — CID 21331744

IUPAC1-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-3,3-diphenylpropan-1-one
SMILESCCN(CC)CCCOc1c(C)cc(C(=O)CC(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C30H37NO2/c1-5-31(6-2)18-13-19-33-30-23(3)20-27(21-24(30)4)29(32)22-28(25-14-9-7-10-15-25)26-16-11-8-12-17-26/h7-12,14-17,20-21,28H,5-6,13,18-19,22H2,1-4H3
InChIKeyHWDUTOXIINWZIL-UHFFFAOYSA-N
MW443.63 g/mol
LogP6.82
Rot. Bonds12

About 1-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-3,3-diphenylpropan-1-one

1-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-3,3-diphenylpropan-1-one (PubChem CID 21331744) has the molecular formula C30H37NO2 and a molecular weight of 443.63 g/mol. Its IUPAC name is 1-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-3,3-diphenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-3,3-diphenylpropan-1-one
PubChem CID21331744
Molecular FormulaC30H37NO2
Molecular Weight443.63 g/mol
Exact Mass443.28
IUPAC Name1-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-3,3-diphenylpropan-1-one
SMILESCCN(CC)CCCOc1c(C)cc(C(=O)CC(c2ccccc2)c2ccccc2)cc1C
InChIInChI=1S/C30H37NO2/c1-5-31(6-2)18-13-19-33-30-23(3)20-27(21-24(30)4)29(32)22-28(25-14-9-7-10-15-25)26-16-11-8-12-17-26/h7-12,14-17,20-21,28H,5-6,13,18-19,22H2,1-4H3
InChIKeyHWDUTOXIINWZIL-UHFFFAOYSA-N
XLogP6.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 56.82
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-[3,5-dimethyl-4-(2-morpholin-4-ylethoxy)phenyl]-3,3-diphenylpropan-1-one;hydrochloride
CID 70604327
(E)-1-[4-[2-(diethylamino)ethoxy]-3,5-dimethylphenyl]-3-(2-methylphenyl)prop-2-en-1-one
CID 14695989
3-(4-chloro-2,6-dimethylphenoxy)-N,N-diethylpropan-1-amine
CID 2249602
[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-[2-(3,5-dimethylphenyl)-1-benzofuran-3-yl]methanone
CID 21435354
5-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]-N-ethylpentan-1-amine;oxalic acid
CID 3039007
1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylpropan-1-one
CID 155387268
N,N-diethyl-2-(2,4,6-trimethylphenoxy)ethanamine
CID 2848079
2-[4-[2-(diethylamino)ethoxy]-3,5-dimethylphenyl]-1-(4-methoxyphenyl)ethanone
CID 19895394
1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one
CID 70452860
2-(2,6-dimethylphenoxy)-N,N-diethylethanamine;hydrobromide
CID 3052735
N-[2-(diethylamino)ethyl]-3,3-diphenylpropanamide
CID 59499353
bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate
CID 3060795

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-3,3-diphenylpropan-1-one?
The IUPAC name of 1-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-3,3-diphenylpropan-1-one (CID 21331744) is 1-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-3,3-diphenylpropan-1-one.
What is the SMILES notation for 1-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-3,3-diphenylpropan-1-one?
The canonical SMILES for 1-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-3,3-diphenylpropan-1-one is CCN(CC)CCCOc1c(C)cc(C(=O)CC(c2ccccc2)c2ccccc2)cc1C.
What is the InChIKey of 1-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-3,3-diphenylpropan-1-one?
The InChIKey is HWDUTOXIINWZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO2/c1-5-31(6-2)18-13-19-33-30-23(3)20-27(21-24(30)4)29(32)22-28(25-14-9-7-10-15-25)26-16-11-8-12-17-26/h7-12,14-17,20-21,28H,5-6,13,18-19,22H2,1-4H3.
What are the key properties of 1-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-3,3-diphenylpropan-1-one?
1-[4-[3-(diethylamino)propoxy]-3,5-dimethylphenyl]-3,3-diphenylpropan-1-one has a molecular weight of 443.63 g/mol, XLogP of 6.82, 12 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]-3,5-dimethylphenyl]-3,3-diphenylpropan-1-one is sourced from PubChem (CID 21331744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).