N-(2-cyclohex-2-en-1-ylethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide

C23H32N6O — CID 174356290

IUPACN-(2-cyclohex-2-en-1-ylethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide
SMILESCc1cc(N2CCCCC2CC(=O)NCCC2C=CCCC2)nc(-n2ccnc2)n1
InChIInChI=1S/C23H32N6O/c1-18-15-21(27-23(26-18)28-14-12-24-17-28)29-13-6-5-9-20(29)16-22(30)25-11-10-19-7-3-2-4-8-19/h3,7,12,14-15,17,19-20H,2,4-6,8-11,13,16H2,1H3,(H,25,30)
InChIKeyKOWHRSBIKJSRAB-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.58
Rot. Bonds7

About N-(2-cyclohex-2-en-1-ylethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide

N-(2-cyclohex-2-en-1-ylethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide (PubChem CID 174356290) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is N-(2-cyclohex-2-en-1-ylethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyclohex-2-en-1-ylethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide
PubChem CID174356290
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC NameN-(2-cyclohex-2-en-1-ylethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide
SMILESCc1cc(N2CCCCC2CC(=O)NCCC2C=CCCC2)nc(-n2ccnc2)n1
InChIInChI=1S/C23H32N6O/c1-18-15-21(27-23(26-18)28-14-12-24-17-28)29-13-6-5-9-20(29)16-22(30)25-11-10-19-7-3-2-4-8-19/h3,7,12,14-15,17,19-20H,2,4-6,8-11,13,16H2,1H3,(H,25,30)
InChIKeyKOWHRSBIKJSRAB-UHFFFAOYSA-N
XLogP3.58
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohex-2-en-1-ylethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide?
The IUPAC name of N-(2-cyclohex-2-en-1-ylethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide (CID 174356290) is N-(2-cyclohex-2-en-1-ylethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide.
What is the SMILES notation for N-(2-cyclohex-2-en-1-ylethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide?
The canonical SMILES for N-(2-cyclohex-2-en-1-ylethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide is Cc1cc(N2CCCCC2CC(=O)NCCC2C=CCCC2)nc(-n2ccnc2)n1.
What is the InChIKey of N-(2-cyclohex-2-en-1-ylethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide?
The InChIKey is KOWHRSBIKJSRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c1-18-15-21(27-23(26-18)28-14-12-24-17-28)29-13-6-5-9-20(29)16-22(30)25-11-10-19-7-3-2-4-8-19/h3,7,12,14-15,17,19-20H,2,4-6,8-11,13,16H2,1H3,(H,25,30).
What are the key properties of N-(2-cyclohex-2-en-1-ylethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide?
N-(2-cyclohex-2-en-1-ylethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide has a molecular weight of 408.55 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohex-2-en-1-ylethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide is sourced from PubChem (CID 174356290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).