3-amino-4-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)butan-1-one

C18H22N2O4 — CID 67619578

IUPAC3-amino-4-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)butan-1-one
SMILESCOc1cc(C(=O)CC(N)Cc2ccccn2)cc(OC)c1OC
InChIInChI=1S/C18H22N2O4/c1-22-16-8-12(9-17(23-2)18(16)24-3)15(21)11-13(19)10-14-6-4-5-7-20-14/h4-9,13H,10-11,19H2,1-3H3
InChIKeyMNUDLDYZXZXVOL-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.25
Rot. Bonds8

About 3-amino-4-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)butan-1-one

3-amino-4-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)butan-1-one (PubChem CID 67619578) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-amino-4-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-4-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)butan-1-one
PubChem CID67619578
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name3-amino-4-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)butan-1-one
SMILESCOc1cc(C(=O)CC(N)Cc2ccccn2)cc(OC)c1OC
InChIInChI=1S/C18H22N2O4/c1-22-16-8-12(9-17(23-2)18(16)24-3)15(21)11-13(19)10-14-6-4-5-7-20-14/h4-9,13H,10-11,19H2,1-3H3
InChIKeyMNUDLDYZXZXVOL-UHFFFAOYSA-N
XLogP2.25
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-4-(4-aminophenyl)-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride
CID 67619593
[2-oxo-1-phenyl-2-(pyridin-2-ylmethoxy)ethyl] 3,4,5-trimethoxybenzoate
CID 3038982
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
2-[(3,4,5-trimethoxyphenoxy)methyl]pyridine
CID 121304269
1,5-diphenyl-3-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 2731026
1-(2-methoxyphenyl)-2-pyridin-2-ylethanamine
CID 43118872
2-pyridin-2-yl-1-(2,4,5-trimethoxyphenyl)ethanamine
CID 43121506
4-methyl-1-pyridin-2-ylpentan-2-amine
CID 43118867
1-[2-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 4309565
1-(3-methoxyphenyl)-3-pyridin-2-ylpropan-2-amine
CID 62600294
3-amino-4-pyridin-2-ylbutan-2-one
CID 58265029
6-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)hexanamide;hydrochloride
CID 67699495

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)butan-1-one?
The IUPAC name of 3-amino-4-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)butan-1-one (CID 67619578) is 3-amino-4-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)butan-1-one.
What is the SMILES notation for 3-amino-4-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)butan-1-one?
The canonical SMILES for 3-amino-4-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)butan-1-one is COc1cc(C(=O)CC(N)Cc2ccccn2)cc(OC)c1OC.
What is the InChIKey of 3-amino-4-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)butan-1-one?
The InChIKey is MNUDLDYZXZXVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-22-16-8-12(9-17(23-2)18(16)24-3)15(21)11-13(19)10-14-6-4-5-7-20-14/h4-9,13H,10-11,19H2,1-3H3.
What are the key properties of 3-amino-4-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)butan-1-one?
3-amino-4-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)butan-1-one has a molecular weight of 330.38 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)butan-1-one is sourced from PubChem (CID 67619578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).