1-(azetidin-1-yl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methylbutan-1-one

C18H29N3O2 — CID 90685122

IUPAC1-(azetidin-1-yl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methylbutan-1-one
SMILESCOc1c(C)cnc(CN(C)CC(C)CC(=O)N2CCC2)c1C
InChIInChI=1S/C18H29N3O2/c1-13(9-17(22)21-7-6-8-21)11-20(4)12-16-15(3)18(23-5)14(2)10-19-16/h10,13H,6-9,11-12H2,1-5H3
InChIKeyGUZCYGVSPNBJKU-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.40
Rot. Bonds7

About 1-(azetidin-1-yl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methylbutan-1-one

1-(azetidin-1-yl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methylbutan-1-one (PubChem CID 90685122) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(azetidin-1-yl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methylbutan-1-one
PubChem CID90685122
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-(azetidin-1-yl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methylbutan-1-one
SMILESCOc1c(C)cnc(CN(C)CC(C)CC(=O)N2CCC2)c1C
InChIInChI=1S/C18H29N3O2/c1-13(9-17(22)21-7-6-8-21)11-20(4)12-16-15(3)18(23-5)14(2)10-19-16/h10,13H,6-9,11-12H2,1-5H3
InChIKeyGUZCYGVSPNBJKU-UHFFFAOYSA-N
XLogP2.40
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methylbutan-1-one?
The IUPAC name of 1-(azetidin-1-yl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methylbutan-1-one (CID 90685122) is 1-(azetidin-1-yl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methylbutan-1-one.
What is the SMILES notation for 1-(azetidin-1-yl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methylbutan-1-one?
The canonical SMILES for 1-(azetidin-1-yl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methylbutan-1-one is COc1c(C)cnc(CN(C)CC(C)CC(=O)N2CCC2)c1C.
What is the InChIKey of 1-(azetidin-1-yl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methylbutan-1-one?
The InChIKey is GUZCYGVSPNBJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-13(9-17(22)21-7-6-8-21)11-20(4)12-16-15(3)18(23-5)14(2)10-19-16/h10,13H,6-9,11-12H2,1-5H3.
What are the key properties of 1-(azetidin-1-yl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methylbutan-1-one?
1-(azetidin-1-yl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methylbutan-1-one has a molecular weight of 319.45 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-3-methylbutan-1-one is sourced from PubChem (CID 90685122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).