tert-butyl N-[1-(1,4-dimethylcyclohexyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(1,4-dimethylcyclohexyl)piperidin-4-amine;4-methylcyclohexan-1-one;triiodide

C48H92I3N6O5- — CID 158744860

IUPACtert-butyl N-[1-(1,4-dimethylcyclohexyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(1,4-dimethylcyclohexyl)piperidin-4-amine;4-methylcyclohexan-1-one;triiodide
SMILESCC(C)(C)OC(=O)NC1CCNCC1.CC1CCC(=O)CC1.CC1CCC(C)(N2CCC(N)CC2)CC1.CC1CCC(C)(N2CCC(NC(=O)OC(C)(C)C)CC2)CC1.I[I-]I
InChIInChI=1S/C18H34N2O2.C13H26N2.C10H20N2O2.C7H12O.I3/c1-14-6-10-18(5,11-7-14)20-12-8-15(9-13-20)19-16(21)22-17(2,3)4;1-11-3-7-13(2,8-4-11)15-9-5-12(14)6-10-15;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-6-2-4-7(8)5-3-6;1-3-2/h14-15H,6-13H2,1-5H3,(H,19,21);11-12H,3-10,14H2,1-2H3;8,11H,4-7H2,1-3H3,(H,12,13);6H,2-5H2,1H3;/q;;;;-1
InChIKeyWXGVDTNQCXCYEV-UHFFFAOYSA-N
MW1214.01 g/mol
LogP8.13
Rot. Bonds4

About tert-butyl N-[1-(1,4-dimethylcyclohexyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(1,4-dimethylcyclohexyl)piperidin-4-amine;4-methylcyclohexan-1-one;triiodide

tert-butyl N-[1-(1,4-dimethylcyclohexyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(1,4-dimethylcyclohexyl)piperidin-4-amine;4-methylcyclohexan-1-one;triiodide (PubChem CID 158744860) has the molecular formula C48H92I3N6O5- and a molecular weight of 1214.01 g/mol. Its IUPAC name is tert-butyl N-[1-(1,4-dimethylcyclohexyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(1,4-dimethylcyclohexyl)piperidin-4-amine;4-methylcyclohexan-1-one;triiodide.

Molecular Properties

Compound Nametert-butyl N-[1-(1,4-dimethylcyclohexyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(1,4-dimethylcyclohexyl)piperidin-4-amine;4-methylcyclohexan-1-one;triiodide
PubChem CID158744860
Molecular FormulaC48H92I3N6O5-
Molecular Weight1214.01 g/mol
Exact Mass1213.43
IUPAC Nametert-butyl N-[1-(1,4-dimethylcyclohexyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(1,4-dimethylcyclohexyl)piperidin-4-amine;4-methylcyclohexan-1-one;triiodide
SMILESCC(C)(C)OC(=O)NC1CCNCC1.CC1CCC(=O)CC1.CC1CCC(C)(N2CCC(N)CC2)CC1.CC1CCC(C)(N2CCC(NC(=O)OC(C)(C)C)CC2)CC1.I[I-]I
InChIInChI=1S/C18H34N2O2.C13H26N2.C10H20N2O2.C7H12O.I3/c1-14-6-10-18(5,11-7-14)20-12-8-15(9-13-20)19-16(21)22-17(2,3)4;1-11-3-7-13(2,8-4-11)15-9-5-12(14)6-10-15;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-6-2-4-7(8)5-3-6;1-3-2/h14-15H,6-13H2,1-5H3,(H,19,21);11-12H,3-10,14H2,1-2H3;8,11H,4-7H2,1-3H3,(H,12,13);6H,2-5H2,1H3;/q;;;;-1
InChIKeyWXGVDTNQCXCYEV-UHFFFAOYSA-N
XLogP8.13
TPSA138.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001214.01
LogP ≤ 58.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-(1,4-dimethylcyclohexyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(1,4-dimethylcyclohexyl)piperidin-4-amine;4-methylcyclohexan-1-one;triiodide with MolForge

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Related Compounds

tert-butyl N-piperidin-4-ylcarbamate;formic acid
CID 22990009
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CID 157216314
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
tert-butyl N-[4-(4-amino-1-hydroxycyclohexyl)-4-hydroxycyclohexyl]carbamate
CID 174975403
tert-butyl N-(5-amino-1,2,3,4,5,6-hexahydropentalen-2-yl)carbamate
CID 25324803
(4-aminocyclohexyl)methanol;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;hydrochloride
CID 159376194
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;cyclopropanecarbaldehyde
CID 158414348
tert-butyl N-(2-oxospiro[3.5]nonan-7-yl)carbamate
CID 130068094
tert-butyl N-(4-aminocyclooctyl)carbamate
CID 147656644
tert-butyl N-[(5S,7S)-1-oxo-2-azaspiro[4.5]decan-7-yl]carbamate
CID 67108890
4-amino-1-methylcyclohexan-1-ol;tert-butyl N-(4-hydroxy-4-methylcyclohexyl)carbamate;methane;2,2,2-trifluoroacetaldehyde
CID 157077703
tert-butyl N-(2-aminospiro[3.5]nonan-7-yl)carbamate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1,4-dimethylcyclohexyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(1,4-dimethylcyclohexyl)piperidin-4-amine;4-methylcyclohexan-1-one;triiodide?
The IUPAC name of tert-butyl N-[1-(1,4-dimethylcyclohexyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(1,4-dimethylcyclohexyl)piperidin-4-amine;4-methylcyclohexan-1-one;triiodide (CID 158744860) is tert-butyl N-[1-(1,4-dimethylcyclohexyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(1,4-dimethylcyclohexyl)piperidin-4-amine;4-methylcyclohexan-1-one;triiodide.
What is the SMILES notation for tert-butyl N-[1-(1,4-dimethylcyclohexyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(1,4-dimethylcyclohexyl)piperidin-4-amine;4-methylcyclohexan-1-one;triiodide?
The canonical SMILES for tert-butyl N-[1-(1,4-dimethylcyclohexyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(1,4-dimethylcyclohexyl)piperidin-4-amine;4-methylcyclohexan-1-one;triiodide is CC(C)(C)OC(=O)NC1CCNCC1.CC1CCC(=O)CC1.CC1CCC(C)(N2CCC(N)CC2)CC1.CC1CCC(C)(N2CCC(NC(=O)OC(C)(C)C)CC2)CC1.I[I-]I.
What is the InChIKey of tert-butyl N-[1-(1,4-dimethylcyclohexyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(1,4-dimethylcyclohexyl)piperidin-4-amine;4-methylcyclohexan-1-one;triiodide?
The InChIKey is WXGVDTNQCXCYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O2.C13H26N2.C10H20N2O2.C7H12O.I3/c1-14-6-10-18(5,11-7-14)20-12-8-15(9-13-20)19-16(21)22-17(2,3)4;1-11-3-7-13(2,8-4-11)15-9-5-12(14)6-10-15;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-6-2-4-7(8)5-3-6;1-3-2/h14-15H,6-13H2,1-5H3,(H,19,21);11-12H,3-10,14H2,1-2H3;8,11H,4-7H2,1-3H3,(H,12,13);6H,2-5H2,1H3;/q;;;;-1.
What are the key properties of tert-butyl N-[1-(1,4-dimethylcyclohexyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(1,4-dimethylcyclohexyl)piperidin-4-amine;4-methylcyclohexan-1-one;triiodide?
tert-butyl N-[1-(1,4-dimethylcyclohexyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(1,4-dimethylcyclohexyl)piperidin-4-amine;4-methylcyclohexan-1-one;triiodide has a molecular weight of 1214.01 g/mol, XLogP of 8.13, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1,4-dimethylcyclohexyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;1-(1,4-dimethylcyclohexyl)piperidin-4-amine;4-methylcyclohexan-1-one;triiodide is sourced from PubChem (CID 158744860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).