N-[2-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide

C25H28N4O2 — CID 24790550

IUPACN-[2-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide
SMILESC=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)c2ccccc2)CC1
InChIInChI=1S/C25H28N4O2/c1-2-18-31-23-11-7-6-10-21(23)19-28-16-13-22(14-17-28)29-24(12-15-26-29)27-25(30)20-8-4-3-5-9-20/h2-12,15,22H,1,13-14,16-19H2,(H,27,30)
InChIKeyXRHQXSCVCMXJBT-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.54
Rot. Bonds8

About N-[2-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide

N-[2-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide (PubChem CID 24790550) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[2-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide
PubChem CID24790550
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN-[2-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide
SMILESC=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)c2ccccc2)CC1
InChIInChI=1S/C25H28N4O2/c1-2-18-31-23-11-7-6-10-21(23)19-28-16-13-22(14-17-28)29-24(12-15-26-29)27-25(30)20-8-4-3-5-9-20/h2-12,15,22H,1,13-14,16-19H2,(H,27,30)
InChIKeyXRHQXSCVCMXJBT-UHFFFAOYSA-N
XLogP4.54
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide?
The IUPAC name of N-[2-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide (CID 24790550) is N-[2-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide.
What is the SMILES notation for N-[2-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide?
The canonical SMILES for N-[2-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide is C=CCOc1ccccc1CN1CCC(n2nccc2NC(=O)c2ccccc2)CC1.
What is the InChIKey of N-[2-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide?
The InChIKey is XRHQXSCVCMXJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-2-18-31-23-11-7-6-10-21(23)19-28-16-13-22(14-17-28)29-24(12-15-26-29)27-25(30)20-8-4-3-5-9-20/h2-12,15,22H,1,13-14,16-19H2,(H,27,30).
What are the key properties of N-[2-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide?
N-[2-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide has a molecular weight of 416.53 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 24790550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).