[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate

C18H24N2O2 — CID 56942165

IUPAC[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate
SMILESCc1c(COC(=O)CC(C)C)cccc1[C@H](C)c1cnc[nH]1
InChIInChI=1S/C18H24N2O2/c1-12(2)8-18(21)22-10-15-6-5-7-16(13(15)3)14(4)17-9-19-11-20-17/h5-7,9,11-12,14H,8,10H2,1-4H3,(H,19,20)/t14-/m0/s1
InChIKeyMFNCIYDLFIIIOJ-AWEZNQCLSA-N
MW300.40 g/mol
LogP3.96
Rot. Bonds6

About [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate

[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate (PubChem CID 56942165) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate
PubChem CID56942165
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate
SMILESCc1c(COC(=O)CC(C)C)cccc1[C@H](C)c1cnc[nH]1
InChIInChI=1S/C18H24N2O2/c1-12(2)8-18(21)22-10-15-6-5-7-16(13(15)3)14(4)17-9-19-11-20-17/h5-7,9,11-12,14H,8,10H2,1-4H3,(H,19,20)/t14-/m0/s1
InChIKeyMFNCIYDLFIIIOJ-AWEZNQCLSA-N
XLogP3.96
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate?
The IUPAC name of [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate (CID 56942165) is [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate.
What is the SMILES notation for [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate?
The canonical SMILES for [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate is Cc1c(COC(=O)CC(C)C)cccc1[C@H](C)c1cnc[nH]1.
What is the InChIKey of [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate?
The InChIKey is MFNCIYDLFIIIOJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-12(2)8-18(21)22-10-15-6-5-7-16(13(15)3)14(4)17-9-19-11-20-17/h5-7,9,11-12,14H,8,10H2,1-4H3,(H,19,20)/t14-/m0/s1.
What are the key properties of [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate?
[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate has a molecular weight of 300.40 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate is sourced from PubChem (CID 56942165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).