methyl 4-[1-[(4-methoxyphenyl)methyl]-5-[4-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]benzimidazol-2-yl]benzoate

C36H37N5O4 — CID 154730091

IUPACmethyl 4-[1-[(4-methoxyphenyl)methyl]-5-[4-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]benzimidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3cc(-c4ccc(NC(=O)NCCN5CCCC5)cc4)ccc3n2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C36H37N5O4/c1-44-31-16-5-25(6-17-31)24-41-33-18-13-29(23-32(33)39-34(41)27-7-9-28(10-8-27)35(42)45-2)26-11-14-30(15-12-26)38-36(43)37-19-22-40-20-3-4-21-40/h5-18,23H,3-4,19-22,24H2,1-2H3,(H2,37,38,43)
InChIKeyCJEXKUAZVZHXMM-UHFFFAOYSA-N
MW603.72 g/mol
LogP6.43
Rot. Bonds10

About methyl 4-[1-[(4-methoxyphenyl)methyl]-5-[4-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]benzimidazol-2-yl]benzoate

methyl 4-[1-[(4-methoxyphenyl)methyl]-5-[4-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]benzimidazol-2-yl]benzoate (PubChem CID 154730091) has the molecular formula C36H37N5O4 and a molecular weight of 603.72 g/mol. Its IUPAC name is methyl 4-[1-[(4-methoxyphenyl)methyl]-5-[4-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]benzimidazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[(4-methoxyphenyl)methyl]-5-[4-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]benzimidazol-2-yl]benzoate
PubChem CID154730091
Molecular FormulaC36H37N5O4
Molecular Weight603.72 g/mol
Exact Mass603.28
IUPAC Namemethyl 4-[1-[(4-methoxyphenyl)methyl]-5-[4-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]benzimidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3cc(-c4ccc(NC(=O)NCCN5CCCC5)cc4)ccc3n2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C36H37N5O4/c1-44-31-16-5-25(6-17-31)24-41-33-18-13-29(23-32(33)39-34(41)27-7-9-28(10-8-27)35(42)45-2)26-11-14-30(15-12-26)38-36(43)37-19-22-40-20-3-4-21-40/h5-18,23H,3-4,19-22,24H2,1-2H3,(H2,37,38,43)
InChIKeyCJEXKUAZVZHXMM-UHFFFAOYSA-N
XLogP6.43
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[(4-methoxyphenyl)carbamoylamino]-2-methylphenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 44526868
methyl 1-[(4-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 134360348
1-[4-(3-methoxyphenyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea
CID 143531596
methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate
CID 4915364
5-methoxy-1-[(4-methylphenyl)methyl]-2-(4-phenylphenyl)benzimidazole
CID 134083884
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
methyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate
CID 4915435
1-(4-acetylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 60797109
1-(3-methoxyphenyl)-3-[2-[2-(4-methylphenyl)benzimidazol-1-yl]ethyl]urea
CID 46286976
methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate
CID 59172140
1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea
CID 55097980
1-(4-methoxyphenyl)-3-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]urea
CID 122277564

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(4-methoxyphenyl)methyl]-5-[4-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]benzimidazol-2-yl]benzoate?
The IUPAC name of methyl 4-[1-[(4-methoxyphenyl)methyl]-5-[4-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]benzimidazol-2-yl]benzoate (CID 154730091) is methyl 4-[1-[(4-methoxyphenyl)methyl]-5-[4-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]benzimidazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[(4-methoxyphenyl)methyl]-5-[4-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]benzimidazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-[(4-methoxyphenyl)methyl]-5-[4-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]benzimidazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc3cc(-c4ccc(NC(=O)NCCN5CCCC5)cc4)ccc3n2Cc2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[1-[(4-methoxyphenyl)methyl]-5-[4-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]benzimidazol-2-yl]benzoate?
The InChIKey is CJEXKUAZVZHXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O4/c1-44-31-16-5-25(6-17-31)24-41-33-18-13-29(23-32(33)39-34(41)27-7-9-28(10-8-27)35(42)45-2)26-11-14-30(15-12-26)38-36(43)37-19-22-40-20-3-4-21-40/h5-18,23H,3-4,19-22,24H2,1-2H3,(H2,37,38,43).
What are the key properties of methyl 4-[1-[(4-methoxyphenyl)methyl]-5-[4-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]benzimidazol-2-yl]benzoate?
methyl 4-[1-[(4-methoxyphenyl)methyl]-5-[4-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]benzimidazol-2-yl]benzoate has a molecular weight of 603.72 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(4-methoxyphenyl)methyl]-5-[4-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]benzimidazol-2-yl]benzoate is sourced from PubChem (CID 154730091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).