methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate

C21H23N3O3 — CID 118989126

IUPACmethyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(CN[C@@H](C)c2ncc(-c3ccccc3)[nH]2)ccc1OC
InChIInChI=1S/C21H23N3O3/c1-14(20-23-13-18(24-20)16-7-5-4-6-8-16)22-12-15-9-10-19(26-2)17(11-15)21(25)27-3/h4-11,13-14,22H,12H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyYYKCFFFHGRUDFT-AWEZNQCLSA-N
MW365.43 g/mol
LogP3.72
Rot. Bonds7

About methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate

methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate (PubChem CID 118989126) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate
PubChem CID118989126
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Namemethyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1cc(CN[C@@H](C)c2ncc(-c3ccccc3)[nH]2)ccc1OC
InChIInChI=1S/C21H23N3O3/c1-14(20-23-13-18(24-20)16-7-5-4-6-8-16)22-12-15-9-10-19(26-2)17(11-15)21(25)27-3/h4-11,13-14,22H,12H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyYYKCFFFHGRUDFT-AWEZNQCLSA-N
XLogP3.72
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate (CID 118989126) is methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate is COC(=O)c1cc(CN[C@@H](C)c2ncc(-c3ccccc3)[nH]2)ccc1OC.
What is the InChIKey of methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate?
The InChIKey is YYKCFFFHGRUDFT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14(20-23-13-18(24-20)16-7-5-4-6-8-16)22-12-15-9-10-19(26-2)17(11-15)21(25)27-3/h4-11,13-14,22H,12H2,1-3H3,(H,23,24)/t14-/m0/s1.
What are the key properties of methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate?
methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate has a molecular weight of 365.43 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate is sourced from PubChem (CID 118989126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).