(3R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one

C19H25N3O2 — CID 97189671

IUPAC(3R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
SMILESCc1cccc(C)c1OC1CN(C(=O)C[C@@H](C)n2ccnc2C)C1
InChIInChI=1S/C19H25N3O2/c1-13-6-5-7-14(2)19(13)24-17-11-21(12-17)18(23)10-15(3)22-9-8-20-16(22)4/h5-9,15,17H,10-12H2,1-4H3/t15-/m1/s1
InChIKeyKAXQHSZBNYJKER-OAHLLOKOSA-N
MW327.43 g/mol
LogP3.05
Rot. Bonds5

About (3R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one

(3R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one (PubChem CID 97189671) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (3R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
PubChem CID97189671
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(3R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
SMILESCc1cccc(C)c1OC1CN(C(=O)C[C@@H](C)n2ccnc2C)C1
InChIInChI=1S/C19H25N3O2/c1-13-6-5-7-14(2)19(13)24-17-11-21(12-17)18(23)10-15(3)22-9-8-20-16(22)4/h5-9,15,17H,10-12H2,1-4H3/t15-/m1/s1
InChIKeyKAXQHSZBNYJKER-OAHLLOKOSA-N
XLogP3.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one
CID 72936591
3-(2-methylimidazol-1-yl)-1-piperazin-1-ylbutan-1-one
CID 82510754
(3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
CID 125176819
(3R)-3-(2-methylimidazol-1-yl)butanoate
CID 6940829
[3-(2,6-dimethylphenoxy)azetidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 131930553
3-(2-methylimidazol-1-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]butan-1-one
CID 110244178
(3R)-3-(2-methylimidazol-1-yl)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]butan-1-one
CID 95851745
(3S)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 125158470
(3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 125158473
4-[(3R)-3-(2-methylimidazol-1-yl)butanoyl]-1-(4-methylphenyl)piperazin-2-one
CID 96574232
(2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one
CID 97201847
4-(2-methylimidazol-1-yl)pentanoic acid
CID 62214885

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one?
The IUPAC name of (3R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one (CID 97189671) is (3R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one.
What is the SMILES notation for (3R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one?
The canonical SMILES for (3R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one is Cc1cccc(C)c1OC1CN(C(=O)C[C@@H](C)n2ccnc2C)C1.
What is the InChIKey of (3R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one?
The InChIKey is KAXQHSZBNYJKER-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-13-6-5-7-14(2)19(13)24-17-11-21(12-17)18(23)10-15(3)22-9-8-20-16(22)4/h5-9,15,17H,10-12H2,1-4H3/t15-/m1/s1.
What are the key properties of (3R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one?
(3R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one has a molecular weight of 327.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one is sourced from PubChem (CID 97189671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).