ethyl 5-[5-methyl-2-oxo-3-(pyridin-3-ylmethylideneamino)imidazol-1-yl]pentanoate

C17H22N4O3 — CID 70338013

IUPACethyl 5-[5-methyl-2-oxo-3-(pyridin-3-ylmethylideneamino)imidazol-1-yl]pentanoate
SMILESCCOC(=O)CCCCn1c(C)cn(N=Cc2cccnc2)c1=O
InChIInChI=1S/C17H22N4O3/c1-3-24-16(22)8-4-5-10-20-14(2)13-21(17(20)23)19-12-15-7-6-9-18-11-15/h6-7,9,11-13H,3-5,8,10H2,1-2H3
InChIKeyLSENFWYKYFSLMB-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.97
Rot. Bonds8

About ethyl 5-[5-methyl-2-oxo-3-(pyridin-3-ylmethylideneamino)imidazol-1-yl]pentanoate

ethyl 5-[5-methyl-2-oxo-3-(pyridin-3-ylmethylideneamino)imidazol-1-yl]pentanoate (PubChem CID 70338013) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is ethyl 5-[5-methyl-2-oxo-3-(pyridin-3-ylmethylideneamino)imidazol-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[5-methyl-2-oxo-3-(pyridin-3-ylmethylideneamino)imidazol-1-yl]pentanoate
PubChem CID70338013
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Nameethyl 5-[5-methyl-2-oxo-3-(pyridin-3-ylmethylideneamino)imidazol-1-yl]pentanoate
SMILESCCOC(=O)CCCCn1c(C)cn(N=Cc2cccnc2)c1=O
InChIInChI=1S/C17H22N4O3/c1-3-24-16(22)8-4-5-10-20-14(2)13-21(17(20)23)19-12-15-7-6-9-18-11-15/h6-7,9,11-13H,3-5,8,10H2,1-2H3
InChIKeyLSENFWYKYFSLMB-UHFFFAOYSA-N
XLogP1.97
TPSA78.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(Z)-pyridin-3-ylmethylideneamino]carbamate
CID 5407780
5-methyl-3-[(E)-pyridin-3-ylmethylideneamino]-1H-imidazol-2-one
CID 19350745
3-butylpyridine;ethyl dodecanoate;hydrobromide
CID 175058643
ethyl (2Z)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate
CID 177480730
N-[(Z)-pyridin-3-ylmethylideneamino]decanamide
CID 6008044
N-[(Z)-pyridin-3-ylmethylideneamino]dodecanamide
CID 6018184
ethyl (2E)-5-oxo-2-(pyridin-3-ylmethylidene)hexanoate
CID 11172665
ethyl 4-pyrazolo[5,4-c]pyridin-1-ylbutanoate
CID 155778337
6-(ethoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one
CID 19350746
ethyl 3-(pyridin-3-ylamino)propanoate;hydrochloride
CID 172819614
ethyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate
CID 79296289
5-tert-butyl-3-(pyridin-3-ylmethylideneamino)-1H-imidazol-2-one;hydrochloride
CID 70341389

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-methyl-2-oxo-3-(pyridin-3-ylmethylideneamino)imidazol-1-yl]pentanoate?
The IUPAC name of ethyl 5-[5-methyl-2-oxo-3-(pyridin-3-ylmethylideneamino)imidazol-1-yl]pentanoate (CID 70338013) is ethyl 5-[5-methyl-2-oxo-3-(pyridin-3-ylmethylideneamino)imidazol-1-yl]pentanoate.
What is the SMILES notation for ethyl 5-[5-methyl-2-oxo-3-(pyridin-3-ylmethylideneamino)imidazol-1-yl]pentanoate?
The canonical SMILES for ethyl 5-[5-methyl-2-oxo-3-(pyridin-3-ylmethylideneamino)imidazol-1-yl]pentanoate is CCOC(=O)CCCCn1c(C)cn(N=Cc2cccnc2)c1=O.
What is the InChIKey of ethyl 5-[5-methyl-2-oxo-3-(pyridin-3-ylmethylideneamino)imidazol-1-yl]pentanoate?
The InChIKey is LSENFWYKYFSLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-3-24-16(22)8-4-5-10-20-14(2)13-21(17(20)23)19-12-15-7-6-9-18-11-15/h6-7,9,11-13H,3-5,8,10H2,1-2H3.
What are the key properties of ethyl 5-[5-methyl-2-oxo-3-(pyridin-3-ylmethylideneamino)imidazol-1-yl]pentanoate?
ethyl 5-[5-methyl-2-oxo-3-(pyridin-3-ylmethylideneamino)imidazol-1-yl]pentanoate has a molecular weight of 330.39 g/mol, XLogP of 1.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-methyl-2-oxo-3-(pyridin-3-ylmethylideneamino)imidazol-1-yl]pentanoate is sourced from PubChem (CID 70338013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).