N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide

C22H30N6O — CID 57034267

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide
SMILESO=C(CC1CCCCN1c1ccnc(-n2ccnc2)n1)NCCC1=CCCCC1
InChIInChI=1S/C22H30N6O/c29-21(24-11-9-18-6-2-1-3-7-18)16-19-8-4-5-14-28(19)20-10-12-25-22(26-20)27-15-13-23-17-27/h6,10,12-13,15,17,19H,1-5,7-9,11,14,16H2,(H,24,29)
InChIKeyPNTIGCDCJFWURM-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.42
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide (PubChem CID 57034267) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide
PubChem CID57034267
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide
SMILESO=C(CC1CCCCN1c1ccnc(-n2ccnc2)n1)NCCC1=CCCCC1
InChIInChI=1S/C22H30N6O/c29-21(24-11-9-18-6-2-1-3-7-18)16-19-8-4-5-14-28(19)20-10-12-25-22(26-20)27-15-13-23-17-27/h6,10,12-13,15,17,19H,1-5,7-9,11,14,16H2,(H,24,29)
InChIKeyPNTIGCDCJFWURM-UHFFFAOYSA-N
XLogP3.42
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.42
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-(cyclohexen-1-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide (CID 57034267) is N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide is O=C(CC1CCCCN1c1ccnc(-n2ccnc2)n1)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide?
The InChIKey is PNTIGCDCJFWURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c29-21(24-11-9-18-6-2-1-3-7-18)16-19-8-4-5-14-28(19)20-10-12-25-22(26-20)27-15-13-23-17-27/h6,10,12-13,15,17,19H,1-5,7-9,11,14,16H2,(H,24,29).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide has a molecular weight of 394.52 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide is sourced from PubChem (CID 57034267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).