methyl 3-[4-(2,3-dihydrobenzimidazol-1-yl)phenyl]propanoate

C17H18N2O2 — CID 174344173

IUPACmethyl 3-[4-(2,3-dihydrobenzimidazol-1-yl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N2CNc3ccccc32)cc1
InChIInChI=1S/C17H18N2O2/c1-21-17(20)11-8-13-6-9-14(10-7-13)19-12-18-15-4-2-3-5-16(15)19/h2-7,9-10,18H,8,11-12H2,1H3
InChIKeyDTPVFIDALAOEAP-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.31
Rot. Bonds4

About methyl 3-[4-(2,3-dihydrobenzimidazol-1-yl)phenyl]propanoate

methyl 3-[4-(2,3-dihydrobenzimidazol-1-yl)phenyl]propanoate (PubChem CID 174344173) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 3-[4-(2,3-dihydrobenzimidazol-1-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2,3-dihydrobenzimidazol-1-yl)phenyl]propanoate
PubChem CID174344173
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Namemethyl 3-[4-(2,3-dihydrobenzimidazol-1-yl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N2CNc3ccccc32)cc1
InChIInChI=1S/C17H18N2O2/c1-21-17(20)11-8-13-6-9-14(10-7-13)19-12-18-15-4-2-3-5-16(15)19/h2-7,9-10,18H,8,11-12H2,1H3
InChIKeyDTPVFIDALAOEAP-UHFFFAOYSA-N
XLogP3.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2,3-dihydrobenzimidazol-1-yl)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(2,3-dihydrobenzimidazol-1-yl)phenyl]propanoate (CID 174344173) is methyl 3-[4-(2,3-dihydrobenzimidazol-1-yl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(2,3-dihydrobenzimidazol-1-yl)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(2,3-dihydrobenzimidazol-1-yl)phenyl]propanoate is COC(=O)CCc1ccc(N2CNc3ccccc32)cc1.
What is the InChIKey of methyl 3-[4-(2,3-dihydrobenzimidazol-1-yl)phenyl]propanoate?
The InChIKey is DTPVFIDALAOEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-21-17(20)11-8-13-6-9-14(10-7-13)19-12-18-15-4-2-3-5-16(15)19/h2-7,9-10,18H,8,11-12H2,1H3.
What are the key properties of methyl 3-[4-(2,3-dihydrobenzimidazol-1-yl)phenyl]propanoate?
methyl 3-[4-(2,3-dihydrobenzimidazol-1-yl)phenyl]propanoate has a molecular weight of 282.34 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,3-dihydrobenzimidazol-1-yl)phenyl]propanoate is sourced from PubChem (CID 174344173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).