tert-butyl N-[4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexyl]carbamate;4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexan-1-amine;trihydrochloride

C37H77Cl3N6O2 — CID 162209672

IUPACtert-butyl N-[4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexyl]carbamate;4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexan-1-amine;trihydrochloride
SMILESCCN(CC)CC1CCN(C2CCC(N)CC2)CC1.CCN(CC)CC1CCN(C2CCC(NC(=O)OC(C)(C)C)CC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C21H41N3O2.C16H33N3.3ClH/c1-6-23(7-2)16-17-12-14-24(15-13-17)19-10-8-18(9-11-19)22-20(25)26-21(3,4)5;1-3-18(4-2)13-14-9-11-19(12-10-14)16-7-5-15(17)6-8-16;;;/h17-19H,6-16H2,1-5H3,(H,22,25);14-16H,3-13,17H2,1-2H3;3*1H
InChIKeyLDDREPSYCNLMDP-UHFFFAOYSA-N
MW744.42 g/mol
LogP7.45
Rot. Bonds11

About tert-butyl N-[4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexyl]carbamate;4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexan-1-amine;trihydrochloride

tert-butyl N-[4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexyl]carbamate;4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexan-1-amine;trihydrochloride (PubChem CID 162209672) has the molecular formula C37H77Cl3N6O2 and a molecular weight of 744.42 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexyl]carbamate;4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexan-1-amine;trihydrochloride.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexyl]carbamate;4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexan-1-amine;trihydrochloride
PubChem CID162209672
Molecular FormulaC37H77Cl3N6O2
Molecular Weight744.42 g/mol
Exact Mass742.52
IUPAC Nametert-butyl N-[4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexyl]carbamate;4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexan-1-amine;trihydrochloride
SMILESCCN(CC)CC1CCN(C2CCC(N)CC2)CC1.CCN(CC)CC1CCN(C2CCC(NC(=O)OC(C)(C)C)CC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C21H41N3O2.C16H33N3.3ClH/c1-6-23(7-2)16-17-12-14-24(15-13-17)19-10-8-18(9-11-19)22-20(25)26-21(3,4)5;1-3-18(4-2)13-14-9-11-19(12-10-14)16-7-5-15(17)6-8-16;;;/h17-19H,6-16H2,1-5H3,(H,22,25);14-16H,3-13,17H2,1-2H3;3*1H
InChIKeyLDDREPSYCNLMDP-UHFFFAOYSA-N
XLogP7.45
TPSA77.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.42
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexyl]carbamate;4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexan-1-amine;trihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl (4-(4-((diethylamino)methyl)piperidin-1-yl)cyclohexyl)carbamate
CID 57704734
Tert-butyl 4-[4-(cyclohexylamino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate;methanamine
CID 143856919
acetylene;tert-butyl (3R)-3-[(cyclohexylamino)methyl]piperidine-1-carboxylate;tert-butyl piperidine-1-carboxylate;ethane;N-methylcyclohexanamine
CID 144220601
Tert-butyl 4-[[1-(4-aminocyclohexyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 155321902
tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine
CID 157284720
tert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate;N-cyclohexyl-N,4-dimethylpiperidin-4-amine;methanol;dihydrochloride
CID 157355956
tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexan-1-amine;hydrochloride
CID 157404698
1-(4-aminocyclohexyl)-N,N-dimethylpiperidin-4-amine;tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]cyclohexyl]carbamate;trihydrochloride
CID 157465106
tert-butyl N-[(1R,2S)-2-[(3-hexylpiperidin-1-yl)methyl]cyclohexyl]carbamate;3-hexylpiperidine;hydrochloride
CID 157576888
tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;methane;bis(4-methyl-1-propan-2-ylpiperidine)
CID 157633330
tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;methane;bis(4-methyl-1-propan-2-ylpiperidine);1-propan-2-ylpiperidin-4-amine
CID 157734607
tert-butyl N-[4-(4-methylpiperazin-1-yl)cyclohexyl]carbamate;4-(4-methylpiperazin-1-yl)cyclohexan-1-amine
CID 157790813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexyl]carbamate;4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexan-1-amine;trihydrochloride?
The IUPAC name of tert-butyl N-[4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexyl]carbamate;4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexan-1-amine;trihydrochloride (CID 162209672) is tert-butyl N-[4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexyl]carbamate;4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexan-1-amine;trihydrochloride.
What is the SMILES notation for tert-butyl N-[4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexyl]carbamate;4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexan-1-amine;trihydrochloride?
The canonical SMILES for tert-butyl N-[4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexyl]carbamate;4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexan-1-amine;trihydrochloride is CCN(CC)CC1CCN(C2CCC(N)CC2)CC1.CCN(CC)CC1CCN(C2CCC(NC(=O)OC(C)(C)C)CC2)CC1.Cl.Cl.Cl.
What is the InChIKey of tert-butyl N-[4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexyl]carbamate;4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexan-1-amine;trihydrochloride?
The InChIKey is LDDREPSYCNLMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3O2.C16H33N3.3ClH/c1-6-23(7-2)16-17-12-14-24(15-13-17)19-10-8-18(9-11-19)22-20(25)26-21(3,4)5;1-3-18(4-2)13-14-9-11-19(12-10-14)16-7-5-15(17)6-8-16;;;/h17-19H,6-16H2,1-5H3,(H,22,25);14-16H,3-13,17H2,1-2H3;3*1H.
What are the key properties of tert-butyl N-[4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexyl]carbamate;4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexan-1-amine;trihydrochloride?
tert-butyl N-[4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexyl]carbamate;4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexan-1-amine;trihydrochloride has a molecular weight of 744.42 g/mol, XLogP of 7.45, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexyl]carbamate;4-[4-(diethylaminomethyl)piperidin-1-yl]cyclohexan-1-amine;trihydrochloride is sourced from PubChem (CID 162209672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).