3-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride

C19H28Cl2N4O — CID 119881449

IUPAC3-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCc1cnn(C2CCCN(C(=O)C(C)C(N)c3ccccc3)C2)c1.Cl.Cl
InChIInChI=1S/C19H26N4O.2ClH/c1-14-11-21-23(12-14)17-9-6-10-22(13-17)19(24)15(2)18(20)16-7-4-3-5-8-16;;/h3-5,7-8,11-12,15,17-18H,6,9-10,13,20H2,1-2H3;2*1H
InChIKeyXIGZXQCEEPDLKB-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.53
Rot. Bonds4

About 3-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride

3-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride (PubChem CID 119881449) has the molecular formula C19H28Cl2N4O and a molecular weight of 399.37 g/mol. Its IUPAC name is 3-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
PubChem CID119881449
Molecular FormulaC19H28Cl2N4O
Molecular Weight399.37 g/mol
Exact Mass398.16
IUPAC Name3-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCc1cnn(C2CCCN(C(=O)C(C)C(N)c3ccccc3)C2)c1.Cl.Cl
InChIInChI=1S/C19H26N4O.2ClH/c1-14-11-21-23(12-14)17-9-6-10-22(13-17)19(24)15(2)18(20)16-7-4-3-5-8-16;;/h3-5,7-8,11-12,15,17-18H,6,9-10,13,20H2,1-2H3;2*1H
InChIKeyXIGZXQCEEPDLKB-UHFFFAOYSA-N
XLogP3.53
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119881442
3-amino-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one
CID 119881484
(2-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119947144
(2R)-2-(benzimidazol-1-yl)-1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one
CID 95280348
3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride
CID 119871606
3-amino-2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119873380
2-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one
CID 119881436
(3-aminophenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119881469
(2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one
CID 99627539
3-[1-(3-amino-2-methyl-3-phenylpropanoyl)piperidin-3-yl]propanamide;hydrochloride
CID 119758309
3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 122080186
3-amino-2-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119867570

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The IUPAC name of 3-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride (CID 119881449) is 3-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride is Cc1cnn(C2CCCN(C(=O)C(C)C(N)c3ccccc3)C2)c1.Cl.Cl.
What is the InChIKey of 3-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The InChIKey is XIGZXQCEEPDLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.2ClH/c1-14-11-21-23(12-14)17-9-6-10-22(13-17)19(24)15(2)18(20)16-7-4-3-5-8-16;;/h3-5,7-8,11-12,15,17-18H,6,9-10,13,20H2,1-2H3;2*1H.
What are the key properties of 3-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
3-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride has a molecular weight of 399.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride is sourced from PubChem (CID 119881449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).