ethyl 3-(1-methylimidazol-4-yl)butanoate

C10H16N2O2 — CID 58827052

IUPACethyl 3-(1-methylimidazol-4-yl)butanoate
SMILESCCOC(=O)CC(C)c1cn(C)cn1
InChIInChI=1S/C10H16N2O2/c1-4-14-10(13)5-8(2)9-6-12(3)7-11-9/h6-8H,4-5H2,1-3H3
InChIKeyMMXPKEMIPGVWSU-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.48
Rot. Bonds4

About ethyl 3-(1-methylimidazol-4-yl)butanoate

ethyl 3-(1-methylimidazol-4-yl)butanoate (PubChem CID 58827052) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 3-(1-methylimidazol-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(1-methylimidazol-4-yl)butanoate
PubChem CID58827052
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nameethyl 3-(1-methylimidazol-4-yl)butanoate
SMILESCCOC(=O)CC(C)c1cn(C)cn1
InChIInChI=1S/C10H16N2O2/c1-4-14-10(13)5-8(2)9-6-12(3)7-11-9/h6-8H,4-5H2,1-3H3
InChIKeyMMXPKEMIPGVWSU-UHFFFAOYSA-N
XLogP1.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 5910
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UK 396082
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2(3H)-Furanone, 3-ethyldihydro-4-((1-methyl-1H-imidazol-5-yl)methyl)-, (3S-cis)-
CID 4819
N(tele)-methyl-L-histidine zwitterion
CID 7020397
Npi-methyl-L-histidine
CID 6971061
Isopilocarpine hydrochloride
CID 10285971
(+)-Isopilocarpine
CID 91468
(-)-Pilocarpine
CID 307957
Methyl 3-(1H-Imidazol-5-Yl)Propanoate
CID 565491
Pilosinine
CID 12314275

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methylimidazol-4-yl)butanoate?
The IUPAC name of ethyl 3-(1-methylimidazol-4-yl)butanoate (CID 58827052) is ethyl 3-(1-methylimidazol-4-yl)butanoate.
What is the SMILES notation for ethyl 3-(1-methylimidazol-4-yl)butanoate?
The canonical SMILES for ethyl 3-(1-methylimidazol-4-yl)butanoate is CCOC(=O)CC(C)c1cn(C)cn1.
What is the InChIKey of ethyl 3-(1-methylimidazol-4-yl)butanoate?
The InChIKey is MMXPKEMIPGVWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-4-14-10(13)5-8(2)9-6-12(3)7-11-9/h6-8H,4-5H2,1-3H3.
What are the key properties of ethyl 3-(1-methylimidazol-4-yl)butanoate?
ethyl 3-(1-methylimidazol-4-yl)butanoate has a molecular weight of 196.25 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methylimidazol-4-yl)butanoate is sourced from PubChem (CID 58827052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).