1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one

C21H27NO3 — CID 69490048

IUPAC1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one
SMILESCOc1ccc(C(=O)C(CCCc2ccccc2)N(C)C)cc1OC
InChIInChI=1S/C21H27NO3/c1-22(2)18(12-8-11-16-9-6-5-7-10-16)21(23)17-13-14-19(24-3)20(15-17)25-4/h5-7,9-10,13-15,18H,8,11-12H2,1-4H3
InChIKeyJSTSCWUBPUUBJV-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.84
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one

1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one (PubChem CID 69490048) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one
PubChem CID69490048
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one
SMILESCOc1ccc(C(=O)C(CCCc2ccccc2)N(C)C)cc1OC
InChIInChI=1S/C21H27NO3/c1-22(2)18(12-8-11-16-9-6-5-7-10-16)21(23)17-13-14-19(24-3)20(15-17)25-4/h5-7,9-10,13-15,18H,8,11-12H2,1-4H3
InChIKeyJSTSCWUBPUUBJV-UHFFFAOYSA-N
XLogP3.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)-5-phenylpentan-1-one
CID 57110605
(E)-1-(3,4-dimethoxyphenyl)-9-phenylnon-2-en-1-one
CID 10618001
3,4-dimethoxy-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 9232703
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
1-(3,4-dimethoxyphenyl)-4-phenylbutan-1-amine
CID 62606434
4-[4-methoxy-3-[(2R)-5-phenylpentan-2-yl]oxyphenyl]benzamide
CID 10500549
N-[2-[acetyl(3-phenylpropyl)amino]ethyl]-3,4-dimethoxybenzamide
CID 113056437
1-(2,6-dimethoxyphenyl)-4-phenylbutan-1-ol
CID 115791096
N-benzyl-3,4-dimethoxy-N-propan-2-ylbenzamide
CID 807482
N,N-dibenzyl-3-ethoxy-4-methoxybenzamide
CID 55334507
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
CID 11050415

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one (CID 69490048) is 1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one is COc1ccc(C(=O)C(CCCc2ccccc2)N(C)C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one?
The InChIKey is JSTSCWUBPUUBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-22(2)18(12-8-11-16-9-6-5-7-10-16)21(23)17-13-14-19(24-3)20(15-17)25-4/h5-7,9-10,13-15,18H,8,11-12H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one?
1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one has a molecular weight of 341.45 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one is sourced from PubChem (CID 69490048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).