methyl 3-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate

C25H23N3O4 — CID 18693013

IUPACmethyl 3-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C(N)=O)cc1
InChIInChI=1S/C25H23N3O4/c1-3-32-25-27-21-10-6-9-20(24(30)31-2)22(21)28(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23(26)29/h4-14H,3,15H2,1-2H3,(H2,26,29)
InChIKeyHNNRUQRZSQWNFG-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.04
Rot. Bonds7

About methyl 3-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate

methyl 3-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate (PubChem CID 18693013) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is methyl 3-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
PubChem CID18693013
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Namemethyl 3-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate
SMILESCCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C(N)=O)cc1
InChIInChI=1S/C25H23N3O4/c1-3-32-25-27-21-10-6-9-20(24(30)31-2)22(21)28(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23(26)29/h4-14H,3,15H2,1-2H3,(H2,26,29)
InChIKeyHNNRUQRZSQWNFG-UHFFFAOYSA-N
XLogP4.04
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?
The IUPAC name of methyl 3-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate (CID 18693013) is methyl 3-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?
The canonical SMILES for methyl 3-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate is CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C(N)=O)cc1.
What is the InChIKey of methyl 3-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?
The InChIKey is HNNRUQRZSQWNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-3-32-25-27-21-10-6-9-20(24(30)31-2)22(21)28(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23(26)29/h4-14H,3,15H2,1-2H3,(H2,26,29).
What are the key properties of methyl 3-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate?
methyl 3-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate is sourced from PubChem (CID 18693013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).