N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine;hydrochloride

C20H31ClN4O — CID 56799978

IUPACN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine;hydrochloride
SMILESCOc1cccc(N2CCC(NCc3cn[nH]c3C(C)(C)C)CC2)c1.Cl
InChIInChI=1S/C20H30N4O.ClH/c1-20(2,3)19-15(14-22-23-19)13-21-16-8-10-24(11-9-16)17-6-5-7-18(12-17)25-4;/h5-7,12,14,16,21H,8-11,13H2,1-4H3,(H,22,23);1H
InChIKeyJROMUHZJOGOUDK-UHFFFAOYSA-N
MW378.95 g/mol
LogP3.90
Rot. Bonds5

About N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine;hydrochloride

N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine;hydrochloride (PubChem CID 56799978) has the molecular formula C20H31ClN4O and a molecular weight of 378.95 g/mol. Its IUPAC name is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine;hydrochloride
PubChem CID56799978
Molecular FormulaC20H31ClN4O
Molecular Weight378.95 g/mol
Exact Mass378.22
IUPAC NameN-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine;hydrochloride
SMILESCOc1cccc(N2CCC(NCc3cn[nH]c3C(C)(C)C)CC2)c1.Cl
InChIInChI=1S/C20H30N4O.ClH/c1-20(2,3)19-15(14-22-23-19)13-21-16-8-10-24(11-9-16)17-6-5-7-18(12-17)25-4;/h5-7,12,14,16,21H,8-11,13H2,1-4H3,(H,22,23);1H
InChIKeyJROMUHZJOGOUDK-UHFFFAOYSA-N
XLogP3.90
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine;hydrochloride?
The IUPAC name of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine;hydrochloride (CID 56799978) is N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine;hydrochloride.
What is the SMILES notation for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine;hydrochloride?
The canonical SMILES for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine;hydrochloride is COc1cccc(N2CCC(NCc3cn[nH]c3C(C)(C)C)CC2)c1.Cl.
What is the InChIKey of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine;hydrochloride?
The InChIKey is JROMUHZJOGOUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O.ClH/c1-20(2,3)19-15(14-22-23-19)13-21-16-8-10-24(11-9-16)17-6-5-7-18(12-17)25-4;/h5-7,12,14,16,21H,8-11,13H2,1-4H3,(H,22,23);1H.
What are the key properties of N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine;hydrochloride?
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine;hydrochloride has a molecular weight of 378.95 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)piperidin-4-amine;hydrochloride is sourced from PubChem (CID 56799978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).