2-[4-[[4-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C33H38N4O4 — CID 73353933

IUPAC2-[4-[[4-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCCCN3CCOCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H38N4O4/c1-3-7-30-35-31-23(2)20-26(32(38)34-14-6-15-36-16-18-41-19-17-36)21-29(31)37(30)22-24-10-12-25(13-11-24)27-8-4-5-9-28(27)33(39)40/h4-5,8-13,20-21H,3,6-7,14-19,22H2,1-2H3,(H,34,38)(H,39,40)
InChIKeySGTORJCNPYSWIC-UHFFFAOYSA-N
MW554.69 g/mol
LogP5.16
Rot. Bonds11

About 2-[4-[[4-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[4-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 73353933) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is 2-[4-[[4-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID73353933
Molecular FormulaC33H38N4O4
Molecular Weight554.69 g/mol
Exact Mass554.29
IUPAC Name2-[4-[[4-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NCCCN3CCOCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H38N4O4/c1-3-7-30-35-31-23(2)20-26(32(38)34-14-6-15-36-16-18-41-19-17-36)21-29(31)37(30)22-24-10-12-25(13-11-24)27-8-4-5-9-28(27)33(39)40/h4-5,8-13,20-21H,3,6-7,14-19,22H2,1-2H3,(H,34,38)(H,39,40)
InChIKeySGTORJCNPYSWIC-UHFFFAOYSA-N
XLogP5.16
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 73353933) is 2-[4-[[4-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C(=O)NCCCN3CCOCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is SGTORJCNPYSWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-3-7-30-35-31-23(2)20-26(32(38)34-14-6-15-36-16-18-41-19-17-36)21-29(31)37(30)22-24-10-12-25(13-11-24)27-8-4-5-9-28(27)33(39)40/h4-5,8-13,20-21H,3,6-7,14-19,22H2,1-2H3,(H,34,38)(H,39,40).
What are the key properties of 2-[4-[[4-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[4-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 554.69 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 73353933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).