3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]chromen-4-one

C22H25NO5 — CID 92581919

IUPAC3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]chromen-4-one
SMILESCOc1ccc(CN(Cc2coc3ccccc3c2=O)C[C@H](C)O)cc1OC
InChIInChI=1S/C22H25NO5/c1-15(24)11-23(12-16-8-9-20(26-2)21(10-16)27-3)13-17-14-28-19-7-5-4-6-18(19)22(17)25/h4-10,14-15,24H,11-13H2,1-3H3/t15-/m0/s1
InChIKeyYRGPXFAQABCLIS-HNNXBMFYSA-N
MW383.44 g/mol
LogP3.19
Rot. Bonds8

About 3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]chromen-4-one

3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]chromen-4-one (PubChem CID 92581919) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]chromen-4-one.

Molecular Properties

Compound Name3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]chromen-4-one
PubChem CID92581919
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]chromen-4-one
SMILESCOc1ccc(CN(Cc2coc3ccccc3c2=O)C[C@H](C)O)cc1OC
InChIInChI=1S/C22H25NO5/c1-15(24)11-23(12-16-8-9-20(26-2)21(10-16)27-3)13-17-14-28-19-7-5-4-6-18(19)22(17)25/h4-10,14-15,24H,11-13H2,1-3H3/t15-/m0/s1
InChIKeyYRGPXFAQABCLIS-HNNXBMFYSA-N
XLogP3.19
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]propan-2-ol
CID 46962119
3-[[(3-ethoxyphenyl)methyl-(2-hydroxyethyl)amino]methyl]chromen-4-one
CID 46987456
1-[benzyl-[(2-methoxyphenyl)methyl]amino]propan-2-ol
CID 24714118
1-[(3,4-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-methylbutan-2-ol
CID 24713915
3-[(3-hydroxy-4-methoxyanilino)methyl]chromen-4-one
CID 175346947
3-[[(2-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]chromen-4-one
CID 51497390
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide
CID 3895526
(2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenylpropan-2-ol
CID 93160830
N-[(3,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 60628303
N-[(3,4-dimethoxyphenyl)methyl]-2-(6-ethyl-1-benzofuran-3-yl)-N-methylacetamide
CID 18111539
3-[[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]chromen-4-one
CID 23850356
1-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]butan-2-ol
CID 46006960

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]chromen-4-one?
The IUPAC name of 3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]chromen-4-one (CID 92581919) is 3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]chromen-4-one.
What is the SMILES notation for 3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]chromen-4-one?
The canonical SMILES for 3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]chromen-4-one is COc1ccc(CN(Cc2coc3ccccc3c2=O)C[C@H](C)O)cc1OC.
What is the InChIKey of 3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]chromen-4-one?
The InChIKey is YRGPXFAQABCLIS-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-15(24)11-23(12-16-8-9-20(26-2)21(10-16)27-3)13-17-14-28-19-7-5-4-6-18(19)22(17)25/h4-10,14-15,24H,11-13H2,1-3H3/t15-/m0/s1.
What are the key properties of 3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]chromen-4-one?
3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]chromen-4-one has a molecular weight of 383.44 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]chromen-4-one is sourced from PubChem (CID 92581919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).