tert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate;N-cyclohexyl-N,4-dimethylpiperidin-4-amine;methanol;dihydrochloride

C32H66Cl2N4O3 — CID 157355956

IUPACtert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate;N-cyclohexyl-N,4-dimethylpiperidin-4-amine;methanol;dihydrochloride
SMILESCN(C1CCCCC1)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CN(C1CCCCC1)C1(C)CCNCC1.CO.Cl.Cl
InChIInChI=1S/C18H34N2O2.C13H26N2.CH4O.2ClH/c1-17(2,3)22-16(21)20-13-11-18(4,12-14-20)19(5)15-9-7-6-8-10-15;1-13(8-10-14-11-9-13)15(2)12-6-4-3-5-7-12;1-2;;/h15H,6-14H2,1-5H3;12,14H,3-11H2,1-2H3;2H,1H3;2*1H
InChIKeySSMCIVVNIWCIPS-UHFFFAOYSA-N
MW625.81 g/mol
LogP6.89
Rot. Bonds4

About tert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate;N-cyclohexyl-N,4-dimethylpiperidin-4-amine;methanol;dihydrochloride

tert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate;N-cyclohexyl-N,4-dimethylpiperidin-4-amine;methanol;dihydrochloride (PubChem CID 157355956) has the molecular formula C32H66Cl2N4O3 and a molecular weight of 625.81 g/mol. Its IUPAC name is tert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate;N-cyclohexyl-N,4-dimethylpiperidin-4-amine;methanol;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate;N-cyclohexyl-N,4-dimethylpiperidin-4-amine;methanol;dihydrochloride
PubChem CID157355956
Molecular FormulaC32H66Cl2N4O3
Molecular Weight625.81 g/mol
Exact Mass624.45
IUPAC Nametert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate;N-cyclohexyl-N,4-dimethylpiperidin-4-amine;methanol;dihydrochloride
SMILESCN(C1CCCCC1)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CN(C1CCCCC1)C1(C)CCNCC1.CO.Cl.Cl
InChIInChI=1S/C18H34N2O2.C13H26N2.CH4O.2ClH/c1-17(2,3)22-16(21)20-13-11-18(4,12-14-20)19(5)15-9-7-6-8-10-15;1-13(8-10-14-11-9-13)15(2)12-6-4-3-5-7-12;1-2;;/h15H,6-14H2,1-5H3;12,14H,3-11H2,1-2H3;2H,1H3;2*1H
InChIKeySSMCIVVNIWCIPS-UHFFFAOYSA-N
XLogP6.89
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.81
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 4-[4-(cyclohexylamino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 70971562
Tert-butyl 4-[4-(cyclohexylamino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate;methanamine
CID 143856919
1-(4-aminocyclohexyl)-N,N-dimethylpiperidin-4-amine;tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]carbamate;trihydrochloride
CID 157465106
tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;methanol;N-methyl-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride
CID 158128885
tert-butyl N-[(1R,2S)-2-[(3-propylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-propylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride
CID 161581150
tert-butyl N-[4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexyl]carbamate;4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexan-1-amine;trihydrochloride
CID 162209672

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate;N-cyclohexyl-N,4-dimethylpiperidin-4-amine;methanol;dihydrochloride?
The IUPAC name of tert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate;N-cyclohexyl-N,4-dimethylpiperidin-4-amine;methanol;dihydrochloride (CID 157355956) is tert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate;N-cyclohexyl-N,4-dimethylpiperidin-4-amine;methanol;dihydrochloride.
What is the SMILES notation for tert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate;N-cyclohexyl-N,4-dimethylpiperidin-4-amine;methanol;dihydrochloride?
The canonical SMILES for tert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate;N-cyclohexyl-N,4-dimethylpiperidin-4-amine;methanol;dihydrochloride is CN(C1CCCCC1)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CN(C1CCCCC1)C1(C)CCNCC1.CO.Cl.Cl.
What is the InChIKey of tert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate;N-cyclohexyl-N,4-dimethylpiperidin-4-amine;methanol;dihydrochloride?
The InChIKey is SSMCIVVNIWCIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O2.C13H26N2.CH4O.2ClH/c1-17(2,3)22-16(21)20-13-11-18(4,12-14-20)19(5)15-9-7-6-8-10-15;1-13(8-10-14-11-9-13)15(2)12-6-4-3-5-7-12;1-2;;/h15H,6-14H2,1-5H3;12,14H,3-11H2,1-2H3;2H,1H3;2*1H.
What are the key properties of tert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate;N-cyclohexyl-N,4-dimethylpiperidin-4-amine;methanol;dihydrochloride?
tert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate;N-cyclohexyl-N,4-dimethylpiperidin-4-amine;methanol;dihydrochloride has a molecular weight of 625.81 g/mol, XLogP of 6.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate;N-cyclohexyl-N,4-dimethylpiperidin-4-amine;methanol;dihydrochloride is sourced from PubChem (CID 157355956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).