1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-methylanilino)propan-1-one;dihydrochloride

C17H29Cl2N3O — CID 120818166

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-methylanilino)propan-1-one;dihydrochloride
SMILESCc1ccccc1NCCC(=O)N1CCC(N)C(C)(C)C1.Cl.Cl
InChIInChI=1S/C17H27N3O.2ClH/c1-13-6-4-5-7-14(13)19-10-8-16(21)20-11-9-15(18)17(2,3)12-20;;/h4-7,15,19H,8-12,18H2,1-3H3;2*1H
InChIKeyPNLALFMWOQINOW-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.23
Rot. Bonds4

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-methylanilino)propan-1-one;dihydrochloride

1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-methylanilino)propan-1-one;dihydrochloride (PubChem CID 120818166) has the molecular formula C17H29Cl2N3O and a molecular weight of 362.35 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-methylanilino)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-methylanilino)propan-1-one;dihydrochloride
PubChem CID120818166
Molecular FormulaC17H29Cl2N3O
Molecular Weight362.35 g/mol
Exact Mass361.17
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-methylanilino)propan-1-one;dihydrochloride
SMILESCc1ccccc1NCCC(=O)N1CCC(N)C(C)(C)C1.Cl.Cl
InChIInChI=1S/C17H27N3O.2ClH/c1-13-6-4-5-7-14(13)19-10-8-16(21)20-11-9-15(18)17(2,3)12-20;;/h4-7,15,19H,8-12,18H2,1-3H3;2*1H
InChIKeyPNLALFMWOQINOW-UHFFFAOYSA-N
XLogP3.23
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-methylphenyl)ethanone
CID 115269778
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one
CID 115269770
N-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120818811
1-(3-hydroxyazetidin-1-yl)-3-(2-methylanilino)propan-1-one
CID 154737556
1-[3-(methylamino)piperidin-1-yl]-3-(2-methylanilino)propan-1-one;dihydrochloride
CID 119489264
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-phenylbutane-1,4-dione
CID 120816946
N-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride
CID 120817816
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 120816029
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-bromophenyl)propan-1-one
CID 115276695
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
CID 120818565
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3-methylphenyl)propan-1-one
CID 120818633
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one;hydrochloride
CID 120817690

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-methylanilino)propan-1-one;dihydrochloride?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-methylanilino)propan-1-one;dihydrochloride (CID 120818166) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-methylanilino)propan-1-one;dihydrochloride.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-methylanilino)propan-1-one;dihydrochloride?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-methylanilino)propan-1-one;dihydrochloride is Cc1ccccc1NCCC(=O)N1CCC(N)C(C)(C)C1.Cl.Cl.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-methylanilino)propan-1-one;dihydrochloride?
The InChIKey is PNLALFMWOQINOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.2ClH/c1-13-6-4-5-7-14(13)19-10-8-16(21)20-11-9-15(18)17(2,3)12-20;;/h4-7,15,19H,8-12,18H2,1-3H3;2*1H.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-methylanilino)propan-1-one;dihydrochloride?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-methylanilino)propan-1-one;dihydrochloride has a molecular weight of 362.35 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-methylanilino)propan-1-one;dihydrochloride is sourced from PubChem (CID 120818166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).