cis-(2R,5R)-3-[2-(1H-benzimidazol-2-yl)ethylimino]-5-phenyl-2-propanoylcyclohexan-1-one

C24H25N3O2 — CID 7305776

IUPACcis-(2R,5R)-3-[2-(1H-benzimidazol-2-yl)ethylimino]-5-phenyl-2-propanoylcyclohexan-1-one
SMILESCCC(=O)[C@@H]1C(=O)C[C@H](c2ccccc2)C/C1=N\CCc1nc2ccccc2[nH]1
InChIInChI=1S/C24H25N3O2/c1-2-21(28)24-20(14-17(15-22(24)29)16-8-4-3-5-9-16)25-13-12-23-26-18-10-6-7-11-19(18)27-23/h3-11,17,24H,2,12-15H2,1H3,(H,26,27)/b25-20+/t17-,24-/m1/s1
InChIKeyUKXPUDVYKMDURM-BWTRVGFESA-N
MW387.48 g/mol
LogP4.29
Rot. Bonds6

About cis-(2R,5R)-3-[2-(1H-benzimidazol-2-yl)ethylimino]-5-phenyl-2-propanoylcyclohexan-1-one

cis-(2R,5R)-3-[2-(1H-benzimidazol-2-yl)ethylimino]-5-phenyl-2-propanoylcyclohexan-1-one (PubChem CID 7305776) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is cis-(2R,5R)-3-[2-(1H-benzimidazol-2-yl)ethylimino]-5-phenyl-2-propanoylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,5R)-3-[2-(1H-benzimidazol-2-yl)ethylimino]-5-phenyl-2-propanoylcyclohexan-1-one
PubChem CID7305776
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Namecis-(2R,5R)-3-[2-(1H-benzimidazol-2-yl)ethylimino]-5-phenyl-2-propanoylcyclohexan-1-one
SMILESCCC(=O)[C@@H]1C(=O)C[C@H](c2ccccc2)C/C1=N\CCc1nc2ccccc2[nH]1
InChIInChI=1S/C24H25N3O2/c1-2-21(28)24-20(14-17(15-22(24)29)16-8-4-3-5-9-16)25-13-12-23-26-18-10-6-7-11-19(18)27-23/h3-11,17,24H,2,12-15H2,1H3,(H,26,27)/b25-20+/t17-,24-/m1/s1
InChIKeyUKXPUDVYKMDURM-BWTRVGFESA-N
XLogP4.29
TPSA75.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,5R)-3-[2-(1H-benzimidazol-2-yl)ethylimino]-5-phenyl-2-propanoylcyclohexan-1-one?
The IUPAC name of cis-(2R,5R)-3-[2-(1H-benzimidazol-2-yl)ethylimino]-5-phenyl-2-propanoylcyclohexan-1-one (CID 7305776) is cis-(2R,5R)-3-[2-(1H-benzimidazol-2-yl)ethylimino]-5-phenyl-2-propanoylcyclohexan-1-one.
What is the SMILES notation for cis-(2R,5R)-3-[2-(1H-benzimidazol-2-yl)ethylimino]-5-phenyl-2-propanoylcyclohexan-1-one?
The canonical SMILES for cis-(2R,5R)-3-[2-(1H-benzimidazol-2-yl)ethylimino]-5-phenyl-2-propanoylcyclohexan-1-one is CCC(=O)[C@@H]1C(=O)C[C@H](c2ccccc2)C/C1=N\CCc1nc2ccccc2[nH]1.
What is the InChIKey of cis-(2R,5R)-3-[2-(1H-benzimidazol-2-yl)ethylimino]-5-phenyl-2-propanoylcyclohexan-1-one?
The InChIKey is UKXPUDVYKMDURM-BWTRVGFESA-N. The full InChI is InChI=1S/C24H25N3O2/c1-2-21(28)24-20(14-17(15-22(24)29)16-8-4-3-5-9-16)25-13-12-23-26-18-10-6-7-11-19(18)27-23/h3-11,17,24H,2,12-15H2,1H3,(H,26,27)/b25-20+/t17-,24-/m1/s1.
What are the key properties of cis-(2R,5R)-3-[2-(1H-benzimidazol-2-yl)ethylimino]-5-phenyl-2-propanoylcyclohexan-1-one?
cis-(2R,5R)-3-[2-(1H-benzimidazol-2-yl)ethylimino]-5-phenyl-2-propanoylcyclohexan-1-one has a molecular weight of 387.48 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,5R)-3-[2-(1H-benzimidazol-2-yl)ethylimino]-5-phenyl-2-propanoylcyclohexan-1-one is sourced from PubChem (CID 7305776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).