1-(azetidin-1-yl)-2-(3-methoxy-4-propan-2-ylphenyl)ethanone;1-(azetidin-1-yl)-2-(4-propan-2-ylphenyl)ethanone;2-(3-methoxy-4-propan-2-ylphenyl)-1-pyrrolidin-1-ylethanone

C45H63N3O5 — CID 159552908

IUPAC1-(azetidin-1-yl)-2-(3-methoxy-4-propan-2-ylphenyl)ethanone;1-(azetidin-1-yl)-2-(4-propan-2-ylphenyl)ethanone;2-(3-methoxy-4-propan-2-ylphenyl)-1-pyrrolidin-1-ylethanone
SMILESCC(C)c1ccc(CC(=O)N2CCC2)cc1.COc1cc(CC(=O)N2CCC2)ccc1C(C)C.COc1cc(CC(=O)N2CCCC2)ccc1C(C)C
InChIInChI=1S/C16H23NO2.C15H21NO2.C14H19NO/c1-12(2)14-7-6-13(10-15(14)19-3)11-16(18)17-8-4-5-9-17;1-11(2)13-6-5-12(9-14(13)18-3)10-15(17)16-7-4-8-16;1-11(2)13-6-4-12(5-7-13)10-14(16)15-8-3-9-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3;5-6,9,11H,4,7-8,10H2,1-3H3;4-7,11H,3,8-10H2,1-2H3
InChIKeyMFPVCAVEJOESMW-UHFFFAOYSA-N
MW726.02 g/mol
LogP8.16
Rot. Bonds11

About 1-(azetidin-1-yl)-2-(3-methoxy-4-propan-2-ylphenyl)ethanone;1-(azetidin-1-yl)-2-(4-propan-2-ylphenyl)ethanone;2-(3-methoxy-4-propan-2-ylphenyl)-1-pyrrolidin-1-ylethanone

1-(azetidin-1-yl)-2-(3-methoxy-4-propan-2-ylphenyl)ethanone;1-(azetidin-1-yl)-2-(4-propan-2-ylphenyl)ethanone;2-(3-methoxy-4-propan-2-ylphenyl)-1-pyrrolidin-1-ylethanone (PubChem CID 159552908) has the molecular formula C45H63N3O5 and a molecular weight of 726.02 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-(3-methoxy-4-propan-2-ylphenyl)ethanone;1-(azetidin-1-yl)-2-(4-propan-2-ylphenyl)ethanone;2-(3-methoxy-4-propan-2-ylphenyl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-(3-methoxy-4-propan-2-ylphenyl)ethanone;1-(azetidin-1-yl)-2-(4-propan-2-ylphenyl)ethanone;2-(3-methoxy-4-propan-2-ylphenyl)-1-pyrrolidin-1-ylethanone
PubChem CID159552908
Molecular FormulaC45H63N3O5
Molecular Weight726.02 g/mol
Exact Mass725.48
IUPAC Name1-(azetidin-1-yl)-2-(3-methoxy-4-propan-2-ylphenyl)ethanone;1-(azetidin-1-yl)-2-(4-propan-2-ylphenyl)ethanone;2-(3-methoxy-4-propan-2-ylphenyl)-1-pyrrolidin-1-ylethanone
SMILESCC(C)c1ccc(CC(=O)N2CCC2)cc1.COc1cc(CC(=O)N2CCC2)ccc1C(C)C.COc1cc(CC(=O)N2CCCC2)ccc1C(C)C
InChIInChI=1S/C16H23NO2.C15H21NO2.C14H19NO/c1-12(2)14-7-6-13(10-15(14)19-3)11-16(18)17-8-4-5-9-17;1-11(2)13-6-5-12(9-14(13)18-3)10-15(17)16-7-4-8-16;1-11(2)13-6-4-12(5-7-13)10-14(16)15-8-3-9-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3;5-6,9,11H,4,7-8,10H2,1-3H3;4-7,11H,3,8-10H2,1-2H3
InChIKeyMFPVCAVEJOESMW-UHFFFAOYSA-N
XLogP8.16
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.02
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(azetidin-1-yl)-2-(3-methoxy-4-propan-2-ylphenyl)ethanone;1-(azetidin-1-yl)-2-(4-propan-2-ylphenyl)ethanone;2-(3-methoxy-4-propan-2-ylphenyl)-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-(4-methoxy-3-propan-2-ylphenyl)-1-piperidin-1-ylethanone
CID 110767571
1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110805869
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110805950
1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 69451748
1-(3-methoxy-4-propan-2-ylphenyl)butan-2-one
CID 10513136
ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808927
4-[2-(3,4-dimethoxyphenyl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110812118
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
2-(3-methoxy-4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 71313895

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-(3-methoxy-4-propan-2-ylphenyl)ethanone;1-(azetidin-1-yl)-2-(4-propan-2-ylphenyl)ethanone;2-(3-methoxy-4-propan-2-ylphenyl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-(3-methoxy-4-propan-2-ylphenyl)ethanone;1-(azetidin-1-yl)-2-(4-propan-2-ylphenyl)ethanone;2-(3-methoxy-4-propan-2-ylphenyl)-1-pyrrolidin-1-ylethanone (CID 159552908) is 1-(azetidin-1-yl)-2-(3-methoxy-4-propan-2-ylphenyl)ethanone;1-(azetidin-1-yl)-2-(4-propan-2-ylphenyl)ethanone;2-(3-methoxy-4-propan-2-ylphenyl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-(3-methoxy-4-propan-2-ylphenyl)ethanone;1-(azetidin-1-yl)-2-(4-propan-2-ylphenyl)ethanone;2-(3-methoxy-4-propan-2-ylphenyl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-(3-methoxy-4-propan-2-ylphenyl)ethanone;1-(azetidin-1-yl)-2-(4-propan-2-ylphenyl)ethanone;2-(3-methoxy-4-propan-2-ylphenyl)-1-pyrrolidin-1-ylethanone is CC(C)c1ccc(CC(=O)N2CCC2)cc1.COc1cc(CC(=O)N2CCC2)ccc1C(C)C.COc1cc(CC(=O)N2CCCC2)ccc1C(C)C.
What is the InChIKey of 1-(azetidin-1-yl)-2-(3-methoxy-4-propan-2-ylphenyl)ethanone;1-(azetidin-1-yl)-2-(4-propan-2-ylphenyl)ethanone;2-(3-methoxy-4-propan-2-ylphenyl)-1-pyrrolidin-1-ylethanone?
The InChIKey is MFPVCAVEJOESMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.C15H21NO2.C14H19NO/c1-12(2)14-7-6-13(10-15(14)19-3)11-16(18)17-8-4-5-9-17;1-11(2)13-6-5-12(9-14(13)18-3)10-15(17)16-7-4-8-16;1-11(2)13-6-4-12(5-7-13)10-14(16)15-8-3-9-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3;5-6,9,11H,4,7-8,10H2,1-3H3;4-7,11H,3,8-10H2,1-2H3.
What are the key properties of 1-(azetidin-1-yl)-2-(3-methoxy-4-propan-2-ylphenyl)ethanone;1-(azetidin-1-yl)-2-(4-propan-2-ylphenyl)ethanone;2-(3-methoxy-4-propan-2-ylphenyl)-1-pyrrolidin-1-ylethanone?
1-(azetidin-1-yl)-2-(3-methoxy-4-propan-2-ylphenyl)ethanone;1-(azetidin-1-yl)-2-(4-propan-2-ylphenyl)ethanone;2-(3-methoxy-4-propan-2-ylphenyl)-1-pyrrolidin-1-ylethanone has a molecular weight of 726.02 g/mol, XLogP of 8.16, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-(3-methoxy-4-propan-2-ylphenyl)ethanone;1-(azetidin-1-yl)-2-(4-propan-2-ylphenyl)ethanone;2-(3-methoxy-4-propan-2-ylphenyl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 159552908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).