3-(2-aminophenyl)-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride

C18H26Cl2N4O — CID 120612910

IUPAC3-(2-aminophenyl)-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.Cn1nccc1C1CCN(C(=O)CCc2ccccc2N)CC1
InChIInChI=1S/C18H24N4O.2ClH/c1-21-17(8-11-20-21)15-9-12-22(13-10-15)18(23)7-6-14-4-2-3-5-16(14)19;;/h2-5,8,11,15H,6-7,9-10,12-13,19H2,1H3;2*1H
InChIKeyGBPZKAYVVOLGAQ-UHFFFAOYSA-N
MW385.34 g/mol
LogP3.18
Rot. Bonds4

About 3-(2-aminophenyl)-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride

3-(2-aminophenyl)-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride (PubChem CID 120612910) has the molecular formula C18H26Cl2N4O and a molecular weight of 385.34 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride
PubChem CID120612910
Molecular FormulaC18H26Cl2N4O
Molecular Weight385.34 g/mol
Exact Mass384.15
IUPAC Name3-(2-aminophenyl)-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.Cn1nccc1C1CCN(C(=O)CCc2ccccc2N)CC1
InChIInChI=1S/C18H24N4O.2ClH/c1-21-17(8-11-20-21)15-9-12-22(13-10-15)18(23)7-6-14-4-2-3-5-16(14)19;;/h2-5,8,11,15H,6-7,9-10,12-13,19H2,1H3;2*1H
InChIKeyGBPZKAYVVOLGAQ-UHFFFAOYSA-N
XLogP3.18
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride (CID 120612910) is 3-(2-aminophenyl)-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride is Cl.Cl.Cn1nccc1C1CCN(C(=O)CCc2ccccc2N)CC1.
What is the InChIKey of 3-(2-aminophenyl)-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is GBPZKAYVVOLGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.2ClH/c1-21-17(8-11-20-21)15-9-12-22(13-10-15)18(23)7-6-14-4-2-3-5-16(14)19;;/h2-5,8,11,15H,6-7,9-10,12-13,19H2,1H3;2*1H.
What are the key properties of 3-(2-aminophenyl)-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride?
3-(2-aminophenyl)-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 385.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 120612910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).