2,2-dicyclohexyl-2-[5,6-dichloro-2-(2,4-dimethoxyphenyl)-1,3-dihydrobenzimidazol-2-yl]acetamide

C29H37Cl2N3O3 — CID 68890872

IUPAC2,2-dicyclohexyl-2-[5,6-dichloro-2-(2,4-dimethoxyphenyl)-1,3-dihydrobenzimidazol-2-yl]acetamide
SMILESCOc1ccc(C2(C(C(N)=O)(C3CCCCC3)C3CCCCC3)Nc3cc(Cl)c(Cl)cc3N2)c(OC)c1
InChIInChI=1S/C29H37Cl2N3O3/c1-36-20-13-14-21(26(15-20)37-2)29(33-24-16-22(30)23(31)17-25(24)34-29)28(27(32)35,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h13-19,33-34H,3-12H2,1-2H3,(H2,32,35)
InChIKeyMNSWWRJBIRJUBD-UHFFFAOYSA-N
MW546.54 g/mol
LogP7.33
Rot. Bonds7

About 2,2-dicyclohexyl-2-[5,6-dichloro-2-(2,4-dimethoxyphenyl)-1,3-dihydrobenzimidazol-2-yl]acetamide

2,2-dicyclohexyl-2-[5,6-dichloro-2-(2,4-dimethoxyphenyl)-1,3-dihydrobenzimidazol-2-yl]acetamide (PubChem CID 68890872) has the molecular formula C29H37Cl2N3O3 and a molecular weight of 546.54 g/mol. Its IUPAC name is 2,2-dicyclohexyl-2-[5,6-dichloro-2-(2,4-dimethoxyphenyl)-1,3-dihydrobenzimidazol-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dicyclohexyl-2-[5,6-dichloro-2-(2,4-dimethoxyphenyl)-1,3-dihydrobenzimidazol-2-yl]acetamide
PubChem CID68890872
Molecular FormulaC29H37Cl2N3O3
Molecular Weight546.54 g/mol
Exact Mass545.22
IUPAC Name2,2-dicyclohexyl-2-[5,6-dichloro-2-(2,4-dimethoxyphenyl)-1,3-dihydrobenzimidazol-2-yl]acetamide
SMILESCOc1ccc(C2(C(C(N)=O)(C3CCCCC3)C3CCCCC3)Nc3cc(Cl)c(Cl)cc3N2)c(OC)c1
InChIInChI=1S/C29H37Cl2N3O3/c1-36-20-13-14-21(26(15-20)37-2)29(33-24-16-22(30)23(31)17-25(24)34-29)28(27(32)35,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h13-19,33-34H,3-12H2,1-2H3,(H2,32,35)
InChIKeyMNSWWRJBIRJUBD-UHFFFAOYSA-N
XLogP7.33
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.54
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dicyclohexyl-2-[5,6-dichloro-2-(2,4-dimethoxyphenyl)-1,3-dihydrobenzimidazol-2-yl]acetamide?
The IUPAC name of 2,2-dicyclohexyl-2-[5,6-dichloro-2-(2,4-dimethoxyphenyl)-1,3-dihydrobenzimidazol-2-yl]acetamide (CID 68890872) is 2,2-dicyclohexyl-2-[5,6-dichloro-2-(2,4-dimethoxyphenyl)-1,3-dihydrobenzimidazol-2-yl]acetamide.
What is the SMILES notation for 2,2-dicyclohexyl-2-[5,6-dichloro-2-(2,4-dimethoxyphenyl)-1,3-dihydrobenzimidazol-2-yl]acetamide?
The canonical SMILES for 2,2-dicyclohexyl-2-[5,6-dichloro-2-(2,4-dimethoxyphenyl)-1,3-dihydrobenzimidazol-2-yl]acetamide is COc1ccc(C2(C(C(N)=O)(C3CCCCC3)C3CCCCC3)Nc3cc(Cl)c(Cl)cc3N2)c(OC)c1.
What is the InChIKey of 2,2-dicyclohexyl-2-[5,6-dichloro-2-(2,4-dimethoxyphenyl)-1,3-dihydrobenzimidazol-2-yl]acetamide?
The InChIKey is MNSWWRJBIRJUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2N3O3/c1-36-20-13-14-21(26(15-20)37-2)29(33-24-16-22(30)23(31)17-25(24)34-29)28(27(32)35,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h13-19,33-34H,3-12H2,1-2H3,(H2,32,35).
What are the key properties of 2,2-dicyclohexyl-2-[5,6-dichloro-2-(2,4-dimethoxyphenyl)-1,3-dihydrobenzimidazol-2-yl]acetamide?
2,2-dicyclohexyl-2-[5,6-dichloro-2-(2,4-dimethoxyphenyl)-1,3-dihydrobenzimidazol-2-yl]acetamide has a molecular weight of 546.54 g/mol, XLogP of 7.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dicyclohexyl-2-[5,6-dichloro-2-(2,4-dimethoxyphenyl)-1,3-dihydrobenzimidazol-2-yl]acetamide is sourced from PubChem (CID 68890872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).