(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one

C17H21NO4 — CID 134005407

IUPAC(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H21NO4/c1-20-15-5-3-2-4-14(15)6-7-16(19)18-10-8-17(9-11-18)21-12-13-22-17/h2-7H,8-13H2,1H3/b7-6+
InChIKeyWTIFPIJLKVYDKW-VOTSOKGWSA-N
MW303.36 g/mol
LogP2.07
Rot. Bonds3

About (E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one

(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 134005407) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID134005407
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C17H21NO4/c1-20-15-5-3-2-4-14(15)6-7-16(19)18-10-8-17(9-11-18)21-12-13-22-17/h2-7H,8-13H2,1H3/b7-6+
InChIKeyWTIFPIJLKVYDKW-VOTSOKGWSA-N
XLogP2.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 35370633
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388
4-[3-(2-methoxyphenyl)prop-2-enoyl]piperazine-2,6-dione
CID 77111354
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 71898426
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
[3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926782
8-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 6269102
(E)-1-[2-(hydroxymethyl)morpholin-4-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 81208224
1-(3-hydroxy-3-propylazetidin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 77103977
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 26756650

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one (CID 134005407) is (E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1/C=C/C(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of (E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is WTIFPIJLKVYDKW-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H21NO4/c1-20-15-5-3-2-4-14(15)6-7-16(19)18-10-8-17(9-11-18)21-12-13-22-17/h2-7H,8-13H2,1H3/b7-6+.
What are the key properties of (E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one?
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 303.36 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 134005407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).