N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide

C26H34N6O2 — CID 24875260

IUPACN-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
SMILESCC(=O)NCCNC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C26H34N6O2/c1-17(33)28-12-13-30-26(4,5)19-6-7-22(32-24(34)23-29-16-20(15-27)31-23)21(14-19)18-8-10-25(2,3)11-9-18/h6-8,14,16,30H,9-13H2,1-5H3,(H,28,33)(H,29,31)(H,32,34)
InChIKeyLTFWKFKMJBATIG-UHFFFAOYSA-N
MW462.60 g/mol
LogP4.09
Rot. Bonds8

About N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide

N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide (PubChem CID 24875260) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
PubChem CID24875260
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC NameN-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
SMILESCC(=O)NCCNC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C26H34N6O2/c1-17(33)28-12-13-30-26(4,5)19-6-7-22(32-24(34)23-29-16-20(15-27)31-23)21(14-19)18-8-10-25(2,3)11-9-18/h6-8,14,16,30H,9-13H2,1-5H3,(H,28,33)(H,29,31)(H,32,34)
InChIKeyLTFWKFKMJBATIG-UHFFFAOYSA-N
XLogP4.09
TPSA122.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The IUPAC name of N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide (CID 24875260) is N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide is CC(=O)NCCNC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.
What is the InChIKey of N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
The InChIKey is LTFWKFKMJBATIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-17(33)28-12-13-30-26(4,5)19-6-7-22(32-24(34)23-29-16-20(15-27)31-23)21(14-19)18-8-10-25(2,3)11-9-18/h6-8,14,16,30H,9-13H2,1-5H3,(H,28,33)(H,29,31)(H,32,34).
What are the key properties of N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide?
N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide has a molecular weight of 462.60 g/mol, XLogP of 4.09, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24875260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).