5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxopentanamide

C25H28N4O3 — CID 55523149

IUPAC5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxopentanamide
SMILESCOc1ccc(C)cc1C(C)NC(=O)CCC(=O)C(C#N)=C1N(C)c2ccccc2N1C
InChIInChI=1S/C25H28N4O3/c1-16-10-12-23(32-5)18(14-16)17(2)27-24(31)13-11-22(30)19(15-26)25-28(3)20-8-6-7-9-21(20)29(25)4/h6-10,12,14,17H,11,13H2,1-5H3,(H,27,31)
InChIKeyTZOSWXNHSWUDQX-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.85
Rot. Bonds7

About 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxopentanamide

5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxopentanamide (PubChem CID 55523149) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxopentanamide.

Molecular Properties

Compound Name5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxopentanamide
PubChem CID55523149
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxopentanamide
SMILESCOc1ccc(C)cc1C(C)NC(=O)CCC(=O)C(C#N)=C1N(C)c2ccccc2N1C
InChIInChI=1S/C25H28N4O3/c1-16-10-12-23(32-5)18(14-16)17(2)27-24(31)13-11-22(30)19(15-26)25-28(3)20-8-6-7-9-21(20)29(25)4/h6-10,12,14,17H,11,13H2,1-5H3,(H,27,31)
InChIKeyTZOSWXNHSWUDQX-UHFFFAOYSA-N
XLogP3.85
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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N-[1-(2-methoxy-5-methylphenyl)ethyl]-2-(propan-2-ylamino)acetamide
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N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(propan-2-ylamino)propanamide
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2-methoxy-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
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3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxopentanamide?
The IUPAC name of 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxopentanamide (CID 55523149) is 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxopentanamide.
What is the SMILES notation for 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxopentanamide?
The canonical SMILES for 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxopentanamide is COc1ccc(C)cc1C(C)NC(=O)CCC(=O)C(C#N)=C1N(C)c2ccccc2N1C.
What is the InChIKey of 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxopentanamide?
The InChIKey is TZOSWXNHSWUDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-16-10-12-23(32-5)18(14-16)17(2)27-24(31)13-11-22(30)19(15-26)25-28(3)20-8-6-7-9-21(20)29(25)4/h6-10,12,14,17H,11,13H2,1-5H3,(H,27,31).
What are the key properties of 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxopentanamide?
5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxopentanamide has a molecular weight of 432.52 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-4-oxopentanamide is sourced from PubChem (CID 55523149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).