N-[2-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide

C26H32N4O3 — CID 24791222

IUPACN-[2-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
SMILESCOc1cccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1O
InChIInChI=1S/C26H32N4O3/c1-33-23-11-6-10-21(26(23)32)19-29-17-14-22(15-18-29)30-24(13-16-27-30)28-25(31)12-5-9-20-7-3-2-4-8-20/h2-4,6-8,10-11,13,16,22,32H,5,9,12,14-15,17-19H2,1H3,(H,28,31)
InChIKeyYRPXYONMHMSWGC-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.40
Rot. Bonds9

About N-[2-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide

N-[2-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide (PubChem CID 24791222) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[2-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[2-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
PubChem CID24791222
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC NameN-[2-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide
SMILESCOc1cccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1O
InChIInChI=1S/C26H32N4O3/c1-33-23-11-6-10-21(26(23)32)19-29-17-14-22(15-18-29)30-24(13-16-27-30)28-25(31)12-5-9-20-7-3-2-4-8-20/h2-4,6-8,10-11,13,16,22,32H,5,9,12,14-15,17-19H2,1H3,(H,28,31)
InChIKeyYRPXYONMHMSWGC-UHFFFAOYSA-N
XLogP4.40
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
The IUPAC name of N-[2-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide (CID 24791222) is N-[2-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[2-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
The canonical SMILES for N-[2-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide is COc1cccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1O.
What is the InChIKey of N-[2-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
The InChIKey is YRPXYONMHMSWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-33-23-11-6-10-21(26(23)32)19-29-17-14-22(15-18-29)30-24(13-16-27-30)28-25(31)12-5-9-20-7-3-2-4-8-20/h2-4,6-8,10-11,13,16,22,32H,5,9,12,14-15,17-19H2,1H3,(H,28,31).
What are the key properties of N-[2-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide?
N-[2-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide has a molecular weight of 448.57 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-4-phenylbutanamide is sourced from PubChem (CID 24791222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).