2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide

C20H26BrNO4 — CID 138398701

IUPAC2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide
SMILESBr.COc1cc(C(=O)CNC(C)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C20H25NO4.BrH/c1-14(10-15-8-6-5-7-9-15)21-13-17(22)16-11-18(23-2)20(25-4)19(12-16)24-3;/h5-9,11-12,14,21H,10,13H2,1-4H3;1H
InChIKeySHCIZOHWCGLFHY-UHFFFAOYSA-N
MW424.34 g/mol
LogP3.69
Rot. Bonds9

About 2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide

2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide (PubChem CID 138398701) has the molecular formula C20H26BrNO4 and a molecular weight of 424.34 g/mol. Its IUPAC name is 2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide
PubChem CID138398701
Molecular FormulaC20H26BrNO4
Molecular Weight424.34 g/mol
Exact Mass423.10
IUPAC Name2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide
SMILESBr.COc1cc(C(=O)CNC(C)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C20H25NO4.BrH/c1-14(10-15-8-6-5-7-9-15)21-13-17(22)16-11-18(23-2)20(25-4)19(12-16)24-3;/h5-9,11-12,14,21H,10,13H2,1-4H3;1H
InChIKeySHCIZOHWCGLFHY-UHFFFAOYSA-N
XLogP3.69
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4,5-trimethoxy-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 888468
1-phenyl-2-(1-phenylpropan-2-ylamino)ethanone;hydrochloride
CID 12910708
2-(1-phenylpropan-2-ylamino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 134110411
1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone;hydrobromide
CID 3014195
methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440
3,4-dimethoxy-N-(1-phenylpropan-2-yl)benzamide
CID 2843229
2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethanol;3,4,5-trimethoxybenzoic acid
CID 23622768
2-(4-anilinophenyl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 158021036
(2S)-2-amino-3-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119272311
acetic acid;N-ethyl-1-phenylpropan-2-amine
CID 22214099
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
2-phenyl-N-[4-(3,4,5-trimethoxyphenyl)butan-2-yl]acetamide
CID 23739276

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide?
The IUPAC name of 2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide (CID 138398701) is 2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide is Br.COc1cc(C(=O)CNC(C)Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide?
The InChIKey is SHCIZOHWCGLFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4.BrH/c1-14(10-15-8-6-5-7-9-15)21-13-17(22)16-11-18(23-2)20(25-4)19(12-16)24-3;/h5-9,11-12,14,21H,10,13H2,1-4H3;1H.
What are the key properties of 2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide?
2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide has a molecular weight of 424.34 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide is sourced from PubChem (CID 138398701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).