4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide

C19H24N2O4 — CID 110300680

IUPAC4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(/C=C/C(=O)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C19H24N2O4/c1-20(2)18(23)16-6-3-15(4-7-16)5-8-17(22)21-11-9-19(10-12-21)24-13-14-25-19/h3-8H,9-14H2,1-2H3/b8-5+
InChIKeyDEAJBHXLBNKHQW-VMPITWQZSA-N
MW344.41 g/mol
LogP1.77
Rot. Bonds3

About 4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide

4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide (PubChem CID 110300680) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
PubChem CID110300680
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(/C=C/C(=O)N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C19H24N2O4/c1-20(2)18(23)16-6-3-15(4-7-16)5-8-17(22)21-11-9-19(10-12-21)24-13-14-25-19/h3-8H,9-14H2,1-2H3/b8-5+
InChIKeyDEAJBHXLBNKHQW-VMPITWQZSA-N
XLogP1.77
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.77
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

(E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 35370579
(E)-3-(3,4-dichlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 35370705
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 71898426
3-(4-acetylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 78163324
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 134005407
4-[(E)-3-[3-(furan-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110618198
(E)-3-(4-methylsulfanylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 71806929
(Z)-3-[4-(dimethylamino)phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 97305646
(2E,4E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)hexa-2,4-dien-1-one
CID 110838701
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 35370633
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 86957229
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one
CID 126809497

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide (CID 110300680) is 4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(/C=C/C(=O)N2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
The InChIKey is DEAJBHXLBNKHQW-VMPITWQZSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-20(2)18(23)16-6-3-15(4-7-16)5-8-17(22)21-11-9-19(10-12-21)24-13-14-25-19/h3-8H,9-14H2,1-2H3/b8-5+.
What are the key properties of 4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide?
4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide has a molecular weight of 344.41 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 110300680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).