methyl 3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propanoate

C25H31N3O4 — CID 10274791

IUPACmethyl 3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propanoate
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(=O)OC)cc1
InChIInChI=1S/C25H31N3O4/c1-5-27(6-2)25(30)19-10-13-22-21(17-19)26-23(28(22)15-14-24(29)31-4)16-18-8-11-20(12-9-18)32-7-3/h8-13,17H,5-7,14-16H2,1-4H3
InChIKeyLOGVQXCMTNFVFJ-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.07
Rot. Bonds10

About methyl 3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propanoate

methyl 3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propanoate (PubChem CID 10274791) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is methyl 3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propanoate
PubChem CID10274791
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Namemethyl 3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propanoate
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(=O)OC)cc1
InChIInChI=1S/C25H31N3O4/c1-5-27(6-2)25(30)19-10-13-22-21(17-19)26-23(28(22)15-14-24(29)31-4)16-18-8-11-20(12-9-18)32-7-3/h8-13,17H,5-7,14-16H2,1-4H3
InChIKeyLOGVQXCMTNFVFJ-UHFFFAOYSA-N
XLogP4.07
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propanoate?
The IUPAC name of methyl 3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propanoate (CID 10274791) is methyl 3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propanoate is CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(=O)OC)cc1.
What is the InChIKey of methyl 3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propanoate?
The InChIKey is LOGVQXCMTNFVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-5-27(6-2)25(30)19-10-13-22-21(17-19)26-23(28(22)15-14-24(29)31-4)16-18-8-11-20(12-9-18)32-7-3/h8-13,17H,5-7,14-16H2,1-4H3.
What are the key properties of methyl 3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propanoate?
methyl 3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propanoate has a molecular weight of 437.54 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(diethylcarbamoyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-1-yl]propanoate is sourced from PubChem (CID 10274791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).