2-[4-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C36H37N3O5 — CID 46910582

IUPAC2-[4-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C36H37N3O5/c1-5-8-33-38-34-23(2)19-27(35(40)37-18-17-24-13-16-31(43-3)32(20-24)44-4)21-30(34)39(33)22-25-11-14-26(15-12-25)28-9-6-7-10-29(28)36(41)42/h6-7,9-16,19-21H,5,8,17-18,22H2,1-4H3,(H,37,40)(H,41,42)
InChIKeyWMGJGWKGRCCRQX-UHFFFAOYSA-N
MW591.71 g/mol
LogP6.70
Rot. Bonds12

About 2-[4-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 46910582) has the molecular formula C36H37N3O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-[4-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID46910582
Molecular FormulaC36H37N3O5
Molecular Weight591.71 g/mol
Exact Mass591.27
IUPAC Name2-[4-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C36H37N3O5/c1-5-8-33-38-34-23(2)19-27(35(40)37-18-17-24-13-16-31(43-3)32(20-24)44-4)21-30(34)39(33)22-25-11-14-26(15-12-25)28-9-6-7-10-29(28)36(41)42/h6-7,9-16,19-21H,5,8,17-18,22H2,1-4H3,(H,37,40)(H,41,42)
InChIKeyWMGJGWKGRCCRQX-UHFFFAOYSA-N
XLogP6.70
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 46910582) is 2-[4-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is WMGJGWKGRCCRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O5/c1-5-8-33-38-34-23(2)19-27(35(40)37-18-17-24-13-16-31(43-3)32(20-24)44-4)21-30(34)39(33)22-25-11-14-26(15-12-25)28-9-6-7-10-29(28)36(41)42/h6-7,9-16,19-21H,5,8,17-18,22H2,1-4H3,(H,37,40)(H,41,42).
What are the key properties of 2-[4-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 591.71 g/mol, XLogP of 6.70, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 46910582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).