3-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-1,3-diphenylbutan-1-one

C28H33NO2 — CID 54294162

IUPAC3-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-1,3-diphenylbutan-1-one
SMILESCc1cc(C(C)(CC(=O)c2ccccc2)c2ccccc2)ccc1OCCCN(C)C
InChIInChI=1S/C28H33NO2/c1-22-20-25(16-17-27(22)31-19-11-18-29(3)4)28(2,24-14-9-6-10-15-24)21-26(30)23-12-7-5-8-13-23/h5-10,12-17,20H,11,18-19,21H2,1-4H3
InChIKeyRZPNNPOSIBKLFK-UHFFFAOYSA-N
MW415.58 g/mol
LogP5.90
Rot. Bonds10

About 3-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-1,3-diphenylbutan-1-one

3-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-1,3-diphenylbutan-1-one (PubChem CID 54294162) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 3-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-1,3-diphenylbutan-1-one.

Molecular Properties

Compound Name3-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-1,3-diphenylbutan-1-one
PubChem CID54294162
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name3-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-1,3-diphenylbutan-1-one
SMILESCc1cc(C(C)(CC(=O)c2ccccc2)c2ccccc2)ccc1OCCCN(C)C
InChIInChI=1S/C28H33NO2/c1-22-20-25(16-17-27(22)31-19-11-18-29(3)4)28(2,24-14-9-6-10-15-24)21-26(30)23-12-7-5-8-13-23/h5-10,12-17,20H,11,18-19,21H2,1-4H3
InChIKeyRZPNNPOSIBKLFK-UHFFFAOYSA-N
XLogP5.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-1,3-diphenylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
CID 62702605
2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]-N,N-dimethylethanamine
CID 2181239
3-[4-[[4-(3-hydroxypropoxy)-3-methylphenyl]-diphenylmethyl]-2-methylphenoxy]propan-1-ol
CID 139641149
N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid
CID 2934373
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
3-(4-iodo-2-methylphenoxy)-N,N-dimethylpropan-1-amine;hydrochloride
CID 6457208
4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide
CID 61103074
17-(dimethylamino)-1-phenylheptadecan-1-one;hydrobromide
CID 175178049
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
3-(dimethylamino)-1-[4-[2-[3-[3-(dimethylamino)propanoyl]phenyl]propan-2-yl]phenyl]propan-1-one
CID 73213853
N,N-dimethyl-2-[2-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine
CID 3085515
bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-1,3-diphenylbutan-1-one?
The IUPAC name of 3-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-1,3-diphenylbutan-1-one (CID 54294162) is 3-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-1,3-diphenylbutan-1-one.
What is the SMILES notation for 3-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-1,3-diphenylbutan-1-one?
The canonical SMILES for 3-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-1,3-diphenylbutan-1-one is Cc1cc(C(C)(CC(=O)c2ccccc2)c2ccccc2)ccc1OCCCN(C)C.
What is the InChIKey of 3-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-1,3-diphenylbutan-1-one?
The InChIKey is RZPNNPOSIBKLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO2/c1-22-20-25(16-17-27(22)31-19-11-18-29(3)4)28(2,24-14-9-6-10-15-24)21-26(30)23-12-7-5-8-13-23/h5-10,12-17,20H,11,18-19,21H2,1-4H3.
What are the key properties of 3-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-1,3-diphenylbutan-1-one?
3-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-1,3-diphenylbutan-1-one has a molecular weight of 415.58 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-1,3-diphenylbutan-1-one is sourced from PubChem (CID 54294162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).