1-[3-(3-ethylphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one

C21H33N3O2 — CID 70731356

IUPAC1-[3-(3-ethylphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one
SMILESCCc1cccc(OC2CN(C(=O)CCC(C)N3CCN(C)CC3)C2)c1
InChIInChI=1S/C21H33N3O2/c1-4-18-6-5-7-19(14-18)26-20-15-24(16-20)21(25)9-8-17(2)23-12-10-22(3)11-13-23/h5-7,14,17,20H,4,8-13,15-16H2,1-3H3
InChIKeyNEEPPGDPFXLFKG-UHFFFAOYSA-N
MW359.51 g/mol
LogP2.25
Rot. Bonds7

About 1-[3-(3-ethylphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one

1-[3-(3-ethylphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one (PubChem CID 70731356) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[3-(3-ethylphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one.

Molecular Properties

Compound Name1-[3-(3-ethylphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one
PubChem CID70731356
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name1-[3-(3-ethylphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one
SMILESCCc1cccc(OC2CN(C(=O)CCC(C)N3CCN(C)CC3)C2)c1
InChIInChI=1S/C21H33N3O2/c1-4-18-6-5-7-19(14-18)26-20-15-24(16-20)21(25)9-8-17(2)23-12-10-22(3)11-13-23/h5-7,14,17,20H,4,8-13,15-16H2,1-3H3
InChIKeyNEEPPGDPFXLFKG-UHFFFAOYSA-N
XLogP2.25
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-ethylphenoxy)azetidin-1-yl]-2-[(2R)-4-propan-2-ylmorpholin-2-yl]ethanone
CID 97112522
1-[4-(3-ethylphenoxy)piperidin-1-yl]propan-1-one
CID 110603192
[3-(3-ethylphenoxy)azetidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 72865427
2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 117444550
1-[4-(3-ethylphenoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 110420722
[3-(3-ethylphenoxy)azetidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 74234486
[3-(3-ethylphenoxy)azetidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 96578519
[3-(3-ethylphenoxy)azetidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 70730822
1-(3-ethylphenoxy)ethanol
CID 66709778
4-[3-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid
CID 117376219
[3-(3-ethylphenoxy)azetidin-1-yl]-(7-methyl-1-benzofuran-2-yl)methanone
CID 77078846
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[3-(3-methoxyphenoxy)azetidin-1-yl]propan-1-one
CID 91832930

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethylphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one?
The IUPAC name of 1-[3-(3-ethylphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one (CID 70731356) is 1-[3-(3-ethylphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one.
What is the SMILES notation for 1-[3-(3-ethylphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one?
The canonical SMILES for 1-[3-(3-ethylphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one is CCc1cccc(OC2CN(C(=O)CCC(C)N3CCN(C)CC3)C2)c1.
What is the InChIKey of 1-[3-(3-ethylphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one?
The InChIKey is NEEPPGDPFXLFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-4-18-6-5-7-19(14-18)26-20-15-24(16-20)21(25)9-8-17(2)23-12-10-22(3)11-13-23/h5-7,14,17,20H,4,8-13,15-16H2,1-3H3.
What are the key properties of 1-[3-(3-ethylphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one?
1-[3-(3-ethylphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one has a molecular weight of 359.51 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-ethylphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 70731356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).