3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one;hydrochloride

C17H31ClN4O2 — CID 56799641

IUPAC3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one;hydrochloride
SMILESCC1CN(C(=O)CCNCc2cn[nH]c2C(C)(C)C)CC(C)O1.Cl
InChIInChI=1S/C17H30N4O2.ClH/c1-12-10-21(11-13(2)23-12)15(22)6-7-18-8-14-9-19-20-16(14)17(3,4)5;/h9,12-13,18H,6-8,10-11H2,1-5H3,(H,19,20);1H
InChIKeyXTUCFMLYIXDRSE-UHFFFAOYSA-N
MW358.91 g/mol
LogP2.24
Rot. Bonds5

About 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one;hydrochloride

3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one;hydrochloride (PubChem CID 56799641) has the molecular formula C17H31ClN4O2 and a molecular weight of 358.91 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one;hydrochloride
PubChem CID56799641
Molecular FormulaC17H31ClN4O2
Molecular Weight358.91 g/mol
Exact Mass358.21
IUPAC Name3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one;hydrochloride
SMILESCC1CN(C(=O)CCNCc2cn[nH]c2C(C)(C)C)CC(C)O1.Cl
InChIInChI=1S/C17H30N4O2.ClH/c1-12-10-21(11-13(2)23-12)15(22)6-7-18-8-14-9-19-20-16(14)17(3,4)5;/h9,12-13,18H,6-8,10-11H2,1-5H3,(H,19,20);1H
InChIKeyXTUCFMLYIXDRSE-UHFFFAOYSA-N
XLogP2.24
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.91
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one;hydrochloride (CID 56799641) is 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one;hydrochloride is CC1CN(C(=O)CCNCc2cn[nH]c2C(C)(C)C)CC(C)O1.Cl.
What is the InChIKey of 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one;hydrochloride?
The InChIKey is XTUCFMLYIXDRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2.ClH/c1-12-10-21(11-13(2)23-12)15(22)6-7-18-8-14-9-19-20-16(14)17(3,4)5;/h9,12-13,18H,6-8,10-11H2,1-5H3,(H,19,20);1H.
What are the key properties of 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one;hydrochloride?
3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one;hydrochloride has a molecular weight of 358.91 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 56799641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).