2-[(3,4-dimethoxyphenyl)methyl]-3-(dimethylamino)-1-phenylpropan-1-one

C20H25NO3 — CID 117067752

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-3-(dimethylamino)-1-phenylpropan-1-one
SMILESCOc1ccc(CC(CN(C)C)C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C20H25NO3/c1-21(2)14-17(20(22)16-8-6-5-7-9-16)12-15-10-11-18(23-3)19(13-15)24-4/h5-11,13,17H,12,14H2,1-4H3
InChIKeyWQWYKNKIWVZFBE-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.31
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-3-(dimethylamino)-1-phenylpropan-1-one

2-[(3,4-dimethoxyphenyl)methyl]-3-(dimethylamino)-1-phenylpropan-1-one (PubChem CID 117067752) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-3-(dimethylamino)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-3-(dimethylamino)-1-phenylpropan-1-one
PubChem CID117067752
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-3-(dimethylamino)-1-phenylpropan-1-one
SMILESCOc1ccc(CC(CN(C)C)C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C20H25NO3/c1-21(2)14-17(20(22)16-8-6-5-7-9-16)12-15-10-11-18(23-3)19(13-15)24-4/h5-11,13,17H,12,14H2,1-4H3
InChIKeyWQWYKNKIWVZFBE-UHFFFAOYSA-N
XLogP3.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3,4-dimethoxyphenyl)methyl]-3-(dimethylamino)-1-phenylpropan-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

(2R)-2-benzyl-3-(dimethylamino)-1-phenylpropan-1-one
CID 97356031
(2S)-2-[(3,4-difluorophenyl)methyl]-3-(dimethylamino)-1-(3-methoxyphenyl)propan-1-one;hydrochloride
CID 70009309
[(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate
CID 146169890
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
1,2-dimethoxy-4-[2-(2-methoxyphenoxy)propyl]benzene
CID 57481807
2-benzyl-3-(dimethylamino)-1-naphthalen-2-ylpropan-1-one;hydrochloride
CID 18767247
(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide
CID 125467212
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
2,2-bis(3,4-dimethoxyphenyl)-1-phenylethanone
CID 71357609

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-3-(dimethylamino)-1-phenylpropan-1-one?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-3-(dimethylamino)-1-phenylpropan-1-one (CID 117067752) is 2-[(3,4-dimethoxyphenyl)methyl]-3-(dimethylamino)-1-phenylpropan-1-one.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-3-(dimethylamino)-1-phenylpropan-1-one?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-3-(dimethylamino)-1-phenylpropan-1-one is COc1ccc(CC(CN(C)C)C(=O)c2ccccc2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-3-(dimethylamino)-1-phenylpropan-1-one?
The InChIKey is WQWYKNKIWVZFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-21(2)14-17(20(22)16-8-6-5-7-9-16)12-15-10-11-18(23-3)19(13-15)24-4/h5-11,13,17H,12,14H2,1-4H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-3-(dimethylamino)-1-phenylpropan-1-one?
2-[(3,4-dimethoxyphenyl)methyl]-3-(dimethylamino)-1-phenylpropan-1-one has a molecular weight of 327.42 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-3-(dimethylamino)-1-phenylpropan-1-one is sourced from PubChem (CID 117067752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).