N-(3,4-dimethoxyphenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

C23H28N4O2 — CID 45211844

IUPACN-(3,4-dimethoxyphenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
SMILESCOc1ccc(NC2CCCN(Cc3cn[nH]c3-c3ccccc3)C2)cc1OC
InChIInChI=1S/C23H28N4O2/c1-28-21-11-10-19(13-22(21)29-2)25-20-9-6-12-27(16-20)15-18-14-24-26-23(18)17-7-4-3-5-8-17/h3-5,7-8,10-11,13-14,20,25H,6,9,12,15-16H2,1-2H3,(H,24,26)
InChIKeyARAQJHJCCUBYBW-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.17
Rot. Bonds7

About N-(3,4-dimethoxyphenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

N-(3,4-dimethoxyphenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine (PubChem CID 45211844) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
PubChem CID45211844
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC NameN-(3,4-dimethoxyphenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
SMILESCOc1ccc(NC2CCCN(Cc3cn[nH]c3-c3ccccc3)C2)cc1OC
InChIInChI=1S/C23H28N4O2/c1-28-21-11-10-19(13-22(21)29-2)25-20-9-6-12-27(16-20)15-18-14-24-26-23(18)17-7-4-3-5-8-17/h3-5,7-8,10-11,13-14,20,25H,6,9,12,15-16H2,1-2H3,(H,24,26)
InChIKeyARAQJHJCCUBYBW-UHFFFAOYSA-N
XLogP4.17
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine (CID 45211844) is N-(3,4-dimethoxyphenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine is COc1ccc(NC2CCCN(Cc3cn[nH]c3-c3ccccc3)C2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine?
The InChIKey is ARAQJHJCCUBYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-28-21-11-10-19(13-22(21)29-2)25-20-9-6-12-27(16-20)15-18-14-24-26-23(18)17-7-4-3-5-8-17/h3-5,7-8,10-11,13-14,20,25H,6,9,12,15-16H2,1-2H3,(H,24,26).
What are the key properties of N-(3,4-dimethoxyphenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine?
N-(3,4-dimethoxyphenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine has a molecular weight of 392.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine is sourced from PubChem (CID 45211844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).