[3-[(1S)-1-(4,5-dihydro-1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-phenylpropanoate

C22H26N2O2 — CID 66806629

IUPAC[3-[(1S)-1-(4,5-dihydro-1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-phenylpropanoate
SMILESCc1c(COC(=O)CCc2ccccc2)cccc1[C@H](C)C1CN=CN1
InChIInChI=1S/C22H26N2O2/c1-16-19(9-6-10-20(16)17(2)21-13-23-15-24-21)14-26-22(25)12-11-18-7-4-3-5-8-18/h3-10,15,17,21H,11-14H2,1-2H3,(H,23,24)/t17-,21?/m0/s1
InChIKeyYKROTVMMIPPITM-PBVYKCSPSA-N
MW350.46 g/mol
LogP3.77
Rot. Bonds7

About [3-[(1S)-1-(4,5-dihydro-1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-phenylpropanoate

[3-[(1S)-1-(4,5-dihydro-1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-phenylpropanoate (PubChem CID 66806629) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is [3-[(1S)-1-(4,5-dihydro-1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-phenylpropanoate.

Molecular Properties

Compound Name[3-[(1S)-1-(4,5-dihydro-1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-phenylpropanoate
PubChem CID66806629
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name[3-[(1S)-1-(4,5-dihydro-1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-phenylpropanoate
SMILESCc1c(COC(=O)CCc2ccccc2)cccc1[C@H](C)C1CN=CN1
InChIInChI=1S/C22H26N2O2/c1-16-19(9-6-10-20(16)17(2)21-13-23-15-24-21)14-26-22(25)12-11-18-7-4-3-5-8-18/h3-10,15,17,21H,11-14H2,1-2H3,(H,23,24)/t17-,21?/m0/s1
InChIKeyYKROTVMMIPPITM-PBVYKCSPSA-N
XLogP3.77
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[(1S)-1-(4,5-dihydro-1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-(4,5-dihydro-1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-phenylpropanoate?
The IUPAC name of [3-[(1S)-1-(4,5-dihydro-1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-phenylpropanoate (CID 66806629) is [3-[(1S)-1-(4,5-dihydro-1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-phenylpropanoate.
What is the SMILES notation for [3-[(1S)-1-(4,5-dihydro-1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-phenylpropanoate?
The canonical SMILES for [3-[(1S)-1-(4,5-dihydro-1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-phenylpropanoate is Cc1c(COC(=O)CCc2ccccc2)cccc1[C@H](C)C1CN=CN1.
What is the InChIKey of [3-[(1S)-1-(4,5-dihydro-1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-phenylpropanoate?
The InChIKey is YKROTVMMIPPITM-PBVYKCSPSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-16-19(9-6-10-20(16)17(2)21-13-23-15-24-21)14-26-22(25)12-11-18-7-4-3-5-8-18/h3-10,15,17,21H,11-14H2,1-2H3,(H,23,24)/t17-,21?/m0/s1.
What are the key properties of [3-[(1S)-1-(4,5-dihydro-1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-phenylpropanoate?
[3-[(1S)-1-(4,5-dihydro-1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-phenylpropanoate has a molecular weight of 350.46 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-(4,5-dihydro-1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-phenylpropanoate is sourced from PubChem (CID 66806629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).