methyl 3-[4-[4-[4-(2-aminoethyl)phenyl]-1-methylimidazol-2-yl]phenyl]propanoate

C22H25N3O2 — CID 19376526

IUPACmethyl 3-[4-[4-[4-(2-aminoethyl)phenyl]-1-methylimidazol-2-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2nc(-c3ccc(CCN)cc3)cn2C)cc1
InChIInChI=1S/C22H25N3O2/c1-25-15-20(18-8-3-17(4-9-18)13-14-23)24-22(25)19-10-5-16(6-11-19)7-12-21(26)27-2/h3-6,8-11,15H,7,12-14,23H2,1-2H3
InChIKeyJKBNGXHDWQOQDM-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.36
Rot. Bonds7

About methyl 3-[4-[4-[4-(2-aminoethyl)phenyl]-1-methylimidazol-2-yl]phenyl]propanoate

methyl 3-[4-[4-[4-(2-aminoethyl)phenyl]-1-methylimidazol-2-yl]phenyl]propanoate (PubChem CID 19376526) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 3-[4-[4-[4-(2-aminoethyl)phenyl]-1-methylimidazol-2-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-[4-(2-aminoethyl)phenyl]-1-methylimidazol-2-yl]phenyl]propanoate
PubChem CID19376526
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Namemethyl 3-[4-[4-[4-(2-aminoethyl)phenyl]-1-methylimidazol-2-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2nc(-c3ccc(CCN)cc3)cn2C)cc1
InChIInChI=1S/C22H25N3O2/c1-25-15-20(18-8-3-17(4-9-18)13-14-23)24-22(25)19-10-5-16(6-11-19)7-12-21(26)27-2/h3-6,8-11,15H,7,12-14,23H2,1-2H3
InChIKeyJKBNGXHDWQOQDM-UHFFFAOYSA-N
XLogP3.36
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 3-[4-[5-amino-2-[4-(4-aminophenyl)phenyl]phenyl]phenyl]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[4-(2-aminoethyl)phenyl]-1-methylimidazol-2-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[4-[4-(2-aminoethyl)phenyl]-1-methylimidazol-2-yl]phenyl]propanoate (CID 19376526) is methyl 3-[4-[4-[4-(2-aminoethyl)phenyl]-1-methylimidazol-2-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-[4-(2-aminoethyl)phenyl]-1-methylimidazol-2-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[4-[4-(2-aminoethyl)phenyl]-1-methylimidazol-2-yl]phenyl]propanoate is COC(=O)CCc1ccc(-c2nc(-c3ccc(CCN)cc3)cn2C)cc1.
What is the InChIKey of methyl 3-[4-[4-[4-(2-aminoethyl)phenyl]-1-methylimidazol-2-yl]phenyl]propanoate?
The InChIKey is JKBNGXHDWQOQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-25-15-20(18-8-3-17(4-9-18)13-14-23)24-22(25)19-10-5-16(6-11-19)7-12-21(26)27-2/h3-6,8-11,15H,7,12-14,23H2,1-2H3.
What are the key properties of methyl 3-[4-[4-[4-(2-aminoethyl)phenyl]-1-methylimidazol-2-yl]phenyl]propanoate?
methyl 3-[4-[4-[4-(2-aminoethyl)phenyl]-1-methylimidazol-2-yl]phenyl]propanoate has a molecular weight of 363.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-[4-(2-aminoethyl)phenyl]-1-methylimidazol-2-yl]phenyl]propanoate is sourced from PubChem (CID 19376526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).