1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride

C16H26Cl3N3O2 — CID 120813930

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride
SMILESCOc1ccc(Cl)cc1NCC(=O)N1CCC(N)C(C)(C)C1.Cl.Cl
InChIInChI=1S/C16H24ClN3O2.2ClH/c1-16(2)10-20(7-6-14(16)18)15(21)9-19-12-8-11(17)4-5-13(12)22-3;;/h4-5,8,14,19H,6-7,9-10,18H2,1-3H3;2*1H
InChIKeyLELRLSRRRGIURK-UHFFFAOYSA-N
MW398.76 g/mol
LogP3.19
Rot. Bonds4

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride (PubChem CID 120813930) has the molecular formula C16H26Cl3N3O2 and a molecular weight of 398.76 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride
PubChem CID120813930
Molecular FormulaC16H26Cl3N3O2
Molecular Weight398.76 g/mol
Exact Mass397.11
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride
SMILESCOc1ccc(Cl)cc1NCC(=O)N1CCC(N)C(C)(C)C1.Cl.Cl
InChIInChI=1S/C16H24ClN3O2.2ClH/c1-16(2)10-20(7-6-14(16)18)15(21)9-19-12-8-11(17)4-5-13(12)22-3;;/h4-5,8,14,19H,6-7,9-10,18H2,1-3H3;2*1H
InChIKeyLELRLSRRRGIURK-UHFFFAOYSA-N
XLogP3.19
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.76
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride
CID 119413450
4-[2-(5-chloro-2-methoxyanilino)acetyl]piperazin-2-one
CID 32895414
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,4-dichlorophenyl)ethanone
CID 120818845
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
CID 120814221
2-(5-acetyl-2-methoxyphenyl)-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone
CID 120817845
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2,4-dichlorophenyl)propan-1-one;hydrochloride
CID 120817658
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3-methoxy-4-methylphenyl)ethanone
CID 120815207
1-(4-aminopiperidin-1-yl)-2-(2-methoxyanilino)ethanone
CID 119373605
3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561086
2-(5-chloro-2-methoxyanilino)-N,N-dimethylacetamide
CID 28578226
4-[2-(5-chloro-2-methoxyanilino)acetyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 60535261
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone;hydrochloride
CID 120818733

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride (CID 120813930) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride is COc1ccc(Cl)cc1NCC(=O)N1CCC(N)C(C)(C)C1.Cl.Cl.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride?
The InChIKey is LELRLSRRRGIURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2.2ClH/c1-16(2)10-20(7-6-14(16)18)15(21)9-19-12-8-11(17)4-5-13(12)22-3;;/h4-5,8,14,19H,6-7,9-10,18H2,1-3H3;2*1H.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride has a molecular weight of 398.76 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2-methoxyanilino)ethanone;dihydrochloride is sourced from PubChem (CID 120813930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).