1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one

C16H21NO3 — CID 77103977

IUPAC1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCCCC1(O)CN(C(=O)C=Cc2ccccc2OC)C1
InChIInChI=1S/C16H21NO3/c1-3-10-16(19)11-17(12-16)15(18)9-8-13-6-4-5-7-14(13)20-2/h4-9,19H,3,10-12H2,1-2H3
InChIKeyDADWAHPGENQQDM-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.08
Rot. Bonds5

About 1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one

1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 77103977) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID77103977
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCCCC1(O)CN(C(=O)C=Cc2ccccc2OC)C1
InChIInChI=1S/C16H21NO3/c1-3-10-16(19)11-17(12-16)15(18)9-8-13-6-4-5-7-14(13)20-2/h4-9,19H,3,10-12H2,1-2H3
InChIKeyDADWAHPGENQQDM-UHFFFAOYSA-N
XLogP2.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazine-2,6-dione
CID 77111354
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 134005407
3-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one
CID 77104013
4-[3-(3-hydroxy-3-propylazetidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 77104080
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 26756650
(E)-1-(2-methoxyphenyl)hept-1-en-3-one
CID 132991130
(E)-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 81208224
(E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 115874518

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one (CID 77103977) is 1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one is CCCC1(O)CN(C(=O)C=Cc2ccccc2OC)C1.
What is the InChIKey of 1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is DADWAHPGENQQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-10-16(19)11-17(12-16)15(18)9-8-13-6-4-5-7-14(13)20-2/h4-9,19H,3,10-12H2,1-2H3.
What are the key properties of 1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 275.35 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 77103977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).