2-[3-[(N-benzyl-4-tert-butylanilino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C38H41N3O2 — CID 23515906

IUPAC2-[3-[(N-benzyl-4-tert-butylanilino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(C)(C)c1ccc(N(Cc2ccccc2)Cc2cccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c2)cc1
InChIInChI=1S/C38H41N3O2/c1-38(2,3)31-18-20-32(21-19-31)40(25-27-11-6-4-7-12-27)26-28-13-10-14-29(23-28)36-39-34-24-30(37(42)43)17-22-35(34)41(36)33-15-8-5-9-16-33/h4,6-7,10-14,17-24,33H,5,8-9,15-16,25-26H2,1-3H3,(H,42,43)
InChIKeyRCVMIOILUQELBH-UHFFFAOYSA-N
MW571.77 g/mol
LogP9.41
Rot. Bonds8

About 2-[3-[(N-benzyl-4-tert-butylanilino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[3-[(N-benzyl-4-tert-butylanilino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 23515906) has the molecular formula C38H41N3O2 and a molecular weight of 571.77 g/mol. Its IUPAC name is 2-[3-[(N-benzyl-4-tert-butylanilino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(N-benzyl-4-tert-butylanilino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID23515906
Molecular FormulaC38H41N3O2
Molecular Weight571.77 g/mol
Exact Mass571.32
IUPAC Name2-[3-[(N-benzyl-4-tert-butylanilino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC(C)(C)c1ccc(N(Cc2ccccc2)Cc2cccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c2)cc1
InChIInChI=1S/C38H41N3O2/c1-38(2,3)31-18-20-32(21-19-31)40(25-27-11-6-4-7-12-27)26-28-13-10-14-29(23-28)36-39-34-24-30(37(42)43)17-22-35(34)41(36)33-15-8-5-9-16-33/h4,6-7,10-14,17-24,33H,5,8-9,15-16,25-26H2,1-3H3,(H,42,43)
InChIKeyRCVMIOILUQELBH-UHFFFAOYSA-N
XLogP9.41
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 59.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(N-benzyl-4-tert-butylanilino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-[(N-benzyl-4-tert-butylanilino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 23515906) is 2-[3-[(N-benzyl-4-tert-butylanilino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[(N-benzyl-4-tert-butylanilino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-[(N-benzyl-4-tert-butylanilino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CC(C)(C)c1ccc(N(Cc2ccccc2)Cc2cccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c2)cc1.
What is the InChIKey of 2-[3-[(N-benzyl-4-tert-butylanilino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is RCVMIOILUQELBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O2/c1-38(2,3)31-18-20-32(21-19-31)40(25-27-11-6-4-7-12-27)26-28-13-10-14-29(23-28)36-39-34-24-30(37(42)43)17-22-35(34)41(36)33-15-8-5-9-16-33/h4,6-7,10-14,17-24,33H,5,8-9,15-16,25-26H2,1-3H3,(H,42,43).
What are the key properties of 2-[3-[(N-benzyl-4-tert-butylanilino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[3-[(N-benzyl-4-tert-butylanilino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 571.77 g/mol, XLogP of 9.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(N-benzyl-4-tert-butylanilino)methyl]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).