(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride

C19H23Cl4N3O2 — CID 120818027

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride
SMILESCC1(C)CN(C(=O)c2cccnc2Oc2ccc(Cl)cc2Cl)CCC1N.Cl.Cl
InChIInChI=1S/C19H21Cl2N3O2.2ClH/c1-19(2)11-24(9-7-16(19)22)18(25)13-4-3-8-23-17(13)26-15-6-5-12(20)10-14(15)21;;/h3-6,8,10,16H,7,9,11,22H2,1-2H3;2*1H
InChIKeyOBKWRPBBSMQBDJ-UHFFFAOYSA-N
MW467.22 g/mol
LogP5.22
Rot. Bonds3

About (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride

(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride (PubChem CID 120818027) has the molecular formula C19H23Cl4N3O2 and a molecular weight of 467.22 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride
PubChem CID120818027
Molecular FormulaC19H23Cl4N3O2
Molecular Weight467.22 g/mol
Exact Mass465.05
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride
SMILESCC1(C)CN(C(=O)c2cccnc2Oc2ccc(Cl)cc2Cl)CCC1N.Cl.Cl
InChIInChI=1S/C19H21Cl2N3O2.2ClH/c1-19(2)11-24(9-7-16(19)22)18(25)13-4-3-8-23-17(13)26-15-6-5-12(20)10-14(15)21;;/h3-6,8,10,16H,7,9,11,22H2,1-2H3;2*1H
InChIKeyOBKWRPBBSMQBDJ-UHFFFAOYSA-N
XLogP5.22
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.22
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride with MolForge

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone
CID 119639378
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,4-dichlorophenyl)methanone
CID 120817946
[2-(2,4-dichlorophenoxy)-3-pyridinyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119493762
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride
CID 120659391
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120813989
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone
CID 124688800
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chloroquinolin-8-yl)methanone
CID 120818978
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
CID 120814221
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chloro-2-cyclopentyloxyphenyl)methanone;hydrochloride
CID 120814057
(4-amino-3,3-dimethylpiperidin-1-yl)-[5-chloro-2-(4-fluorophenoxy)phenyl]methanone;hydrochloride
CID 120815805
2-(2,4-dichlorophenoxy)pyridine-3-carbonyl chloride
CID 170944074
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chloro-2-pyridinyl)methanone
CID 120818056

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride (CID 120818027) is (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride is CC1(C)CN(C(=O)c2cccnc2Oc2ccc(Cl)cc2Cl)CCC1N.Cl.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride?
The InChIKey is OBKWRPBBSMQBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2.2ClH/c1-19(2)11-24(9-7-16(19)22)18(25)13-4-3-8-23-17(13)26-15-6-5-12(20)10-14(15)21;;/h3-6,8,10,16H,7,9,11,22H2,1-2H3;2*1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride has a molecular weight of 467.22 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2,4-dichlorophenoxy)-3-pyridinyl]methanone;dihydrochloride is sourced from PubChem (CID 120818027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).