N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide

C17H24N4O — CID 71796746

IUPACN-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCC1CCN(c2ncccn2)CC1)C1CC=CCC1
InChIInChI=1S/C17H24N4O/c22-16(15-5-2-1-3-6-15)20-13-14-7-11-21(12-8-14)17-18-9-4-10-19-17/h1-2,4,9-10,14-15H,3,5-8,11-13H2,(H,20,22)
InChIKeySBNBLDKOOFSOGI-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.17
Rot. Bonds4

About N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide

N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 71796746) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide
PubChem CID71796746
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC NameN-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCC1CCN(c2ncccn2)CC1)C1CC=CCC1
InChIInChI=1S/C17H24N4O/c22-16(15-5-2-1-3-6-15)20-13-14-7-11-21(12-8-14)17-18-9-4-10-19-17/h1-2,4,9-10,14-15H,3,5-8,11-13H2,(H,20,22)
InChIKeySBNBLDKOOFSOGI-UHFFFAOYSA-N
XLogP2.17
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide (CID 71796746) is N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide is O=C(NCC1CCN(c2ncccn2)CC1)C1CC=CCC1.
What is the InChIKey of N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is SBNBLDKOOFSOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c22-16(15-5-2-1-3-6-15)20-13-14-7-11-21(12-8-14)17-18-9-4-10-19-17/h1-2,4,9-10,14-15H,3,5-8,11-13H2,(H,20,22).
What are the key properties of N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide?
N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 300.41 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-pyrimidin-2-ylpiperidin-4-yl)methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 71796746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).