butyl 3-[1-(2-methoxyphenyl)ethyl]imidazole-4-carboxylate

C17H22N2O3 — CID 177334561

IUPACbutyl 3-[1-(2-methoxyphenyl)ethyl]imidazole-4-carboxylate
SMILESCCCCOC(=O)c1cncn1C(C)c1ccccc1OC
InChIInChI=1S/C17H22N2O3/c1-4-5-10-22-17(20)15-11-18-12-19(15)13(2)14-8-6-7-9-16(14)21-3/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeyBLXQWISHFXDJAX-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.46
Rot. Bonds7

About butyl 3-[1-(2-methoxyphenyl)ethyl]imidazole-4-carboxylate

butyl 3-[1-(2-methoxyphenyl)ethyl]imidazole-4-carboxylate (PubChem CID 177334561) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is butyl 3-[1-(2-methoxyphenyl)ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namebutyl 3-[1-(2-methoxyphenyl)ethyl]imidazole-4-carboxylate
PubChem CID177334561
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namebutyl 3-[1-(2-methoxyphenyl)ethyl]imidazole-4-carboxylate
SMILESCCCCOC(=O)c1cncn1C(C)c1ccccc1OC
InChIInChI=1S/C17H22N2O3/c1-4-5-10-22-17(20)15-11-18-12-19(15)13(2)14-8-6-7-9-16(14)21-3/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeyBLXQWISHFXDJAX-UHFFFAOYSA-N
XLogP3.46
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174877574
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
ethyl 3-[(1R)-1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylate
CID 138514748
ethyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 177334567
methanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate
CID 162187684
[1-(methoxymethyl)cyclopropyl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174880490
(1-acetylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246216
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methoxybenzoate
CID 139804906
[(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325874
dibutyl benzene-1,2-dicarboxylate
CID 69108201
butyl 2-(2-methoxyphenoxy)acetate
CID 54941635

Frequently Asked Questions

What is the IUPAC name of butyl 3-[1-(2-methoxyphenyl)ethyl]imidazole-4-carboxylate?
The IUPAC name of butyl 3-[1-(2-methoxyphenyl)ethyl]imidazole-4-carboxylate (CID 177334561) is butyl 3-[1-(2-methoxyphenyl)ethyl]imidazole-4-carboxylate.
What is the SMILES notation for butyl 3-[1-(2-methoxyphenyl)ethyl]imidazole-4-carboxylate?
The canonical SMILES for butyl 3-[1-(2-methoxyphenyl)ethyl]imidazole-4-carboxylate is CCCCOC(=O)c1cncn1C(C)c1ccccc1OC.
What is the InChIKey of butyl 3-[1-(2-methoxyphenyl)ethyl]imidazole-4-carboxylate?
The InChIKey is BLXQWISHFXDJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-4-5-10-22-17(20)15-11-18-12-19(15)13(2)14-8-6-7-9-16(14)21-3/h6-9,11-13H,4-5,10H2,1-3H3.
What are the key properties of butyl 3-[1-(2-methoxyphenyl)ethyl]imidazole-4-carboxylate?
butyl 3-[1-(2-methoxyphenyl)ethyl]imidazole-4-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[1-(2-methoxyphenyl)ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 177334561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).