methyl 2-methyl-6-[4-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylate

C28H29N3O4 — CID 142414768

IUPACmethyl 2-methyl-6-[4-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(-c3cccc(OCCN4CCOCC4)c3)cc2)cc2[nH]c(C)nc12
InChIInChI=1S/C28H29N3O4/c1-19-29-26-18-23(17-25(27(26)30-19)28(32)33-2)21-8-6-20(7-9-21)22-4-3-5-24(16-22)35-15-12-31-10-13-34-14-11-31/h3-9,16-18H,10-15H2,1-2H3,(H,29,30)
InChIKeyIJKXDGZGJIFOJC-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.70
Rot. Bonds7

About methyl 2-methyl-6-[4-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylate

methyl 2-methyl-6-[4-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylate (PubChem CID 142414768) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is methyl 2-methyl-6-[4-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-6-[4-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylate
PubChem CID142414768
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Namemethyl 2-methyl-6-[4-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(-c3cccc(OCCN4CCOCC4)c3)cc2)cc2[nH]c(C)nc12
InChIInChI=1S/C28H29N3O4/c1-19-29-26-18-23(17-25(27(26)30-19)28(32)33-2)21-8-6-20(7-9-21)22-4-3-5-24(16-22)35-15-12-31-10-13-34-14-11-31/h3-9,16-18H,10-15H2,1-2H3,(H,29,30)
InChIKeyIJKXDGZGJIFOJC-UHFFFAOYSA-N
XLogP4.70
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 7-(2-morpholin-4-ylethoxy)-2-[3-(trifluoromethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxylate
CID 66604728
4-[2-[3-(1H-pyrrol-2-yl)phenoxy]ethyl]morpholine
CID 141374478
2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]-1H-benzimidazole-4-carboxylic acid
CID 58279088
dimethyl 3-[3-(2-morpholin-4-ylethoxy)anilino]benzene-1,2-dicarboxylate
CID 58307153
2-[3-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 22687524
ethane;4-[2-(3-methylphenoxy)ethyl]morpholine
CID 143019407
ethyl 5-(2-morpholin-4-ylethoxy)-1H-indole-2-carboxylate
CID 11623861
2-methyl-5-(2-morpholin-4-ylethoxy)benzoic acid
CID 82165954
2-methoxycarbonyl-N-methyl-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide
CID 11524635
7-(4-methylphenyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 143836364
4-[2-(3-butoxyphenoxy)ethyl]morpholine
CID 2993436
1-[2-(3-phenylphenoxy)ethyl]piperidine
CID 58483782

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-[4-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-methyl-6-[4-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylate (CID 142414768) is methyl 2-methyl-6-[4-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-methyl-6-[4-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-methyl-6-[4-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylate is COC(=O)c1cc(-c2ccc(-c3cccc(OCCN4CCOCC4)c3)cc2)cc2[nH]c(C)nc12.
What is the InChIKey of methyl 2-methyl-6-[4-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is IJKXDGZGJIFOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-19-29-26-18-23(17-25(27(26)30-19)28(32)33-2)21-8-6-20(7-9-21)22-4-3-5-24(16-22)35-15-12-31-10-13-34-14-11-31/h3-9,16-18H,10-15H2,1-2H3,(H,29,30).
What are the key properties of methyl 2-methyl-6-[4-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylate?
methyl 2-methyl-6-[4-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-[4-[3-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 142414768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).