1-(4-aminocyclohexyl)-N,N-dimethylpiperidin-4-amine;tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]carbamate;trihydrochloride

C31H65Cl3N6O2 — CID 157465106

IUPAC1-(4-aminocyclohexyl)-N,N-dimethylpiperidin-4-amine;tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]carbamate;trihydrochloride
SMILESCN(C)C1CCN(C2CCC(N)CC2)CC1.CN(C)C1CCN(C2CCC(NC(=O)OC(C)(C)C)CC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H35N3O2.C13H27N3.3ClH/c1-18(2,3)23-17(22)19-14-6-8-16(9-7-14)21-12-10-15(11-13-21)20(4)5;1-15(2)12-7-9-16(10-8-12)13-5-3-11(14)4-6-13;;;/h14-16H,6-13H2,1-5H3,(H,19,22);11-13H,3-10,14H2,1-2H3;3*1H
InChIKeyYMKWHGGLJNXCEG-UHFFFAOYSA-N
MW660.26 g/mol
LogP5.40
Rot. Bonds5

About 1-(4-aminocyclohexyl)-N,N-dimethylpiperidin-4-amine;tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]carbamate;trihydrochloride

1-(4-aminocyclohexyl)-N,N-dimethylpiperidin-4-amine;tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]carbamate;trihydrochloride (PubChem CID 157465106) has the molecular formula C31H65Cl3N6O2 and a molecular weight of 660.26 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-N,N-dimethylpiperidin-4-amine;tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]carbamate;trihydrochloride.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-N,N-dimethylpiperidin-4-amine;tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]carbamate;trihydrochloride
PubChem CID157465106
Molecular FormulaC31H65Cl3N6O2
Molecular Weight660.26 g/mol
Exact Mass658.42
IUPAC Name1-(4-aminocyclohexyl)-N,N-dimethylpiperidin-4-amine;tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]carbamate;trihydrochloride
SMILESCN(C)C1CCN(C2CCC(N)CC2)CC1.CN(C)C1CCN(C2CCC(NC(=O)OC(C)(C)C)CC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C18H35N3O2.C13H27N3.3ClH/c1-18(2,3)23-17(22)19-14-6-8-16(9-7-14)21-12-10-15(11-13-21)20(4)5;1-15(2)12-7-9-16(10-8-12)13-5-3-11(14)4-6-13;;;/h14-16H,6-13H2,1-5H3,(H,19,22);11-13H,3-10,14H2,1-2H3;3*1H
InChIKeyYMKWHGGLJNXCEG-UHFFFAOYSA-N
XLogP5.40
TPSA77.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.26
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Tert-butyl (4-(4-(dimethylamino)piperidin-1-yl)cyclohexyl)carbamate
CID 57704725
{1-[2-((S)-2-Methyl-piperidin-1-yl)-ethyl]-piperidin-4-yl}-carbamic acid tert-butyl ester
CID 66841611
tert-butyl N-[1-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 66841614
(3-[1,4']Bipiperidinyl-1'-yl-propyl)-carbamic acid tert-butyl ester
CID 67435611
Tert-butyl 1'-(ethyl)-1,4'-bipiperidin-4-ylcarbamate
CID 68662328
Tert-butyl 1'-isobutyl-1,4'-bipiperidin-4-ylcarbamate
CID 68662662
tert-butyl N-[3-(1-piperidin-4-ylpiperidin-1-ium-1-yl)propyl]carbamate
CID 68908951
tert-butyl 4-[4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 70308879
Tert-butyl 4-[4-(cyclohexylamino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 70971562
tert-butyl N-(1-methyl-1-piperidin-4-ylpiperidin-1-ium-4-yl)carbamate
CID 90422686
tert-butyl N-[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]carbamate
CID 139430473
tert-butyl N-(1-methylpiperidin-4-yl)carbamate;2,5-dimethylpiperazine
CID 143162791

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-N,N-dimethylpiperidin-4-amine;tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]carbamate;trihydrochloride?
The IUPAC name of 1-(4-aminocyclohexyl)-N,N-dimethylpiperidin-4-amine;tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]carbamate;trihydrochloride (CID 157465106) is 1-(4-aminocyclohexyl)-N,N-dimethylpiperidin-4-amine;tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]carbamate;trihydrochloride.
What is the SMILES notation for 1-(4-aminocyclohexyl)-N,N-dimethylpiperidin-4-amine;tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]carbamate;trihydrochloride?
The canonical SMILES for 1-(4-aminocyclohexyl)-N,N-dimethylpiperidin-4-amine;tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]carbamate;trihydrochloride is CN(C)C1CCN(C2CCC(N)CC2)CC1.CN(C)C1CCN(C2CCC(NC(=O)OC(C)(C)C)CC2)CC1.Cl.Cl.Cl.
What is the InChIKey of 1-(4-aminocyclohexyl)-N,N-dimethylpiperidin-4-amine;tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]carbamate;trihydrochloride?
The InChIKey is YMKWHGGLJNXCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2.C13H27N3.3ClH/c1-18(2,3)23-17(22)19-14-6-8-16(9-7-14)21-12-10-15(11-13-21)20(4)5;1-15(2)12-7-9-16(10-8-12)13-5-3-11(14)4-6-13;;;/h14-16H,6-13H2,1-5H3,(H,19,22);11-13H,3-10,14H2,1-2H3;3*1H.
What are the key properties of 1-(4-aminocyclohexyl)-N,N-dimethylpiperidin-4-amine;tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]carbamate;trihydrochloride?
1-(4-aminocyclohexyl)-N,N-dimethylpiperidin-4-amine;tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]carbamate;trihydrochloride has a molecular weight of 660.26 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-N,N-dimethylpiperidin-4-amine;tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]carbamate;trihydrochloride is sourced from PubChem (CID 157465106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).