N-ethyl-N-[2-[2-[1-(2-methoxyethyl)imidazol-2-yl]-3,3-dimethylazetidin-1-yl]-2-oxoethyl]prop-2-enamide

C18H28N4O3 — CID 166407766

IUPACN-ethyl-N-[2-[2-[1-(2-methoxyethyl)imidazol-2-yl]-3,3-dimethylazetidin-1-yl]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)N(CC)CC(=O)N1CC(C)(C)C1c1nccn1CCOC
InChIInChI=1S/C18H28N4O3/c1-6-14(23)20(7-2)12-15(24)22-13-18(3,4)16(22)17-19-8-9-21(17)10-11-25-5/h6,8-9,16H,1,7,10-13H2,2-5H3
InChIKeyBQXALROWEHPSLD-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.47
Rot. Bonds8

About N-ethyl-N-[2-[2-[1-(2-methoxyethyl)imidazol-2-yl]-3,3-dimethylazetidin-1-yl]-2-oxoethyl]prop-2-enamide

N-ethyl-N-[2-[2-[1-(2-methoxyethyl)imidazol-2-yl]-3,3-dimethylazetidin-1-yl]-2-oxoethyl]prop-2-enamide (PubChem CID 166407766) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-ethyl-N-[2-[2-[1-(2-methoxyethyl)imidazol-2-yl]-3,3-dimethylazetidin-1-yl]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[2-[1-(2-methoxyethyl)imidazol-2-yl]-3,3-dimethylazetidin-1-yl]-2-oxoethyl]prop-2-enamide
PubChem CID166407766
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC NameN-ethyl-N-[2-[2-[1-(2-methoxyethyl)imidazol-2-yl]-3,3-dimethylazetidin-1-yl]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)N(CC)CC(=O)N1CC(C)(C)C1c1nccn1CCOC
InChIInChI=1S/C18H28N4O3/c1-6-14(23)20(7-2)12-15(24)22-13-18(3,4)16(22)17-19-8-9-21(17)10-11-25-5/h6,8-9,16H,1,7,10-13H2,2-5H3
InChIKeyBQXALROWEHPSLD-UHFFFAOYSA-N
XLogP1.47
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(2-methoxyethyl)imidazol-2-yl]-3,3-dimethylazetidin-1-yl]-(1,2-thiazol-5-yl)methanone
CID 138012375
1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 97131606
2-[(2R)-3,3-diethylazetidin-2-yl]-1-(2-methoxyethyl)imidazole
CID 125451880
1-[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 72919738
4-[2-[1-(2-methoxyethyl)imidazol-2-yl]-3,3-dimethylazetidin-1-yl]-6-methyl-1H-pyrazolo[5,4-d]pyrimidine
CID 146104908
(6S)-6-[1-(2-methoxyethyl)imidazol-2-yl]-5-azaspiro[2.3]hexane
CID 125454365
(3R,4R)-4-[ethyl-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol
CID 46994800
1-(2-methoxyethyl)-2-[(2S)-1-methylpyrrolidin-2-yl]imidazole
CID 168941227
(2R)-2-(4-fluorophenyl)-2-hydroxy-1-[4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 97122655
(1,3-dimethylpyrazol-4-yl)-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97148152
1-[(3S)-3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-[2-methoxyethyl(methyl)amino]ethanone
CID 97150525
1,7-bis(3,3-dimethyl-2-pyridin-4-ylazetidin-1-yl)heptane-1,7-dione
CID 166202837

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[2-[1-(2-methoxyethyl)imidazol-2-yl]-3,3-dimethylazetidin-1-yl]-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-ethyl-N-[2-[2-[1-(2-methoxyethyl)imidazol-2-yl]-3,3-dimethylazetidin-1-yl]-2-oxoethyl]prop-2-enamide (CID 166407766) is N-ethyl-N-[2-[2-[1-(2-methoxyethyl)imidazol-2-yl]-3,3-dimethylazetidin-1-yl]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-ethyl-N-[2-[2-[1-(2-methoxyethyl)imidazol-2-yl]-3,3-dimethylazetidin-1-yl]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-ethyl-N-[2-[2-[1-(2-methoxyethyl)imidazol-2-yl]-3,3-dimethylazetidin-1-yl]-2-oxoethyl]prop-2-enamide is C=CC(=O)N(CC)CC(=O)N1CC(C)(C)C1c1nccn1CCOC.
What is the InChIKey of N-ethyl-N-[2-[2-[1-(2-methoxyethyl)imidazol-2-yl]-3,3-dimethylazetidin-1-yl]-2-oxoethyl]prop-2-enamide?
The InChIKey is BQXALROWEHPSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-6-14(23)20(7-2)12-15(24)22-13-18(3,4)16(22)17-19-8-9-21(17)10-11-25-5/h6,8-9,16H,1,7,10-13H2,2-5H3.
What are the key properties of N-ethyl-N-[2-[2-[1-(2-methoxyethyl)imidazol-2-yl]-3,3-dimethylazetidin-1-yl]-2-oxoethyl]prop-2-enamide?
N-ethyl-N-[2-[2-[1-(2-methoxyethyl)imidazol-2-yl]-3,3-dimethylazetidin-1-yl]-2-oxoethyl]prop-2-enamide has a molecular weight of 348.45 g/mol, XLogP of 1.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[2-[1-(2-methoxyethyl)imidazol-2-yl]-3,3-dimethylazetidin-1-yl]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 166407766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).