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

C17H22N2O2 — CID 56927167

IUPAC[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 2-methylpropanoate
SMILESCc1c(COC(=O)C(C)C)cccc1[C@H](C)c1cnc[nH]1
InChIInChI=1S/C17H22N2O2/c1-11(2)17(20)21-9-14-6-5-7-15(12(14)3)13(4)16-8-18-10-19-16/h5-8,10-11,13H,9H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyVDLNDOOMUMKDPV-ZDUSSCGKSA-N
MW286.38 g/mol
LogP3.57
Rot. Bonds5

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

[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 2-methylpropanoate (PubChem CID 56927167) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 2-methylpropanoate
PubChem CID56927167
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 2-methylpropanoate
SMILESCc1c(COC(=O)C(C)C)cccc1[C@H](C)c1cnc[nH]1
InChIInChI=1S/C17H22N2O2/c1-11(2)17(20)21-9-14-6-5-7-15(12(14)3)13(4)16-8-18-10-19-16/h5-8,10-11,13H,9H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyVDLNDOOMUMKDPV-ZDUSSCGKSA-N
XLogP3.57
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Proxyfan
CID 6421522
Iodoproxyfan
CID 132937
2-[3-(1H-imidazol-4-ylmethyl)phenyl]-4,4,6-trimethyl-5,6-dihydro-4H-1,3-oxazine
CID 24825522
2-[3-(1H-imidazol-4-ylmethyl)phenyl]-4,4-dimethyl-4,5-dihydro-1,3-oxazole
CID 24825510
2-[4-(1H-imidazol-4-ylmethyl)phenyl]-4,4-dimethyl-4,5-dihydro-1,3-oxazole
CID 24825519
2-[3-(1H-imidazol-4-ylmethyl)phenyl]-3-oxa-1-azaspiro[4.4]non-1-ene
CID 24825523
2-[3-(1H-imidazol-4-ylmethyl)phenyl]-1-oxa-3-azaspiro[4.5]dec-2-ene
CID 24825524
4-(cyclohexylmethyl)-2-[3-(1H-imidazol-4-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 24825525
(4R)-4-benzyl-2-[3-(1H-imidazol-4-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 24825526
5-(3-benzhydryloxypropyl)-1H-imidazole
CID 21193534
Phenyl-carbamic acid 4-(1H-imidazol-4-ylmethyl)-benzyl ester
CID 23368213
[123I]iodoproxyfan
CID 449663

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 2-methylpropanoate?
The IUPAC name of [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 2-methylpropanoate (CID 56927167) is [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 2-methylpropanoate.
What is the SMILES notation for [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 2-methylpropanoate?
The canonical SMILES for [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 2-methylpropanoate is Cc1c(COC(=O)C(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 2-methylpropanoate?
The InChIKey is VDLNDOOMUMKDPV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11(2)17(20)21-9-14-6-5-7-15(12(14)3)13(4)16-8-18-10-19-16/h5-8,10-11,13H,9H2,1-4H3,(H,18,19)/t13-/m0/s1.
What are the key properties of [3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 2-methylpropanoate?
[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 2-methylpropanoate has a molecular weight of 286.38 g/mol, XLogP of 3.57, 5 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 2-methylpropanoate is sourced from PubChem (CID 56927167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).