4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;tert-butyl N-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrate

C46H88N4O10 — CID 160778406

IUPAC4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;tert-butyl N-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrate
SMILESCC(C)(C)OC(=O)NC1CCC(CC2CCC(NC(=O)OC(C)(C)C)CC2)CC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NC1CCC(CC2CCC(N)CC2)CC1.O
InChIInChI=1S/C23H42N2O4.C13H26N2.C10H18O5.H2O/c1-22(2,3)28-20(26)24-18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)25-21(27)29-23(4,5)6;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;/h16-19H,7-15H2,1-6H3,(H,24,26)(H,25,27);10-13H,1-9,14-15H2;1-6H3;1H2
InChIKeyXOWAOBKONZXILP-UHFFFAOYSA-N
MW857.23 g/mol
LogP10.00
Rot. Bonds6

About 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;tert-butyl N-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrate

4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;tert-butyl N-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrate (PubChem CID 160778406) has the molecular formula C46H88N4O10 and a molecular weight of 857.23 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;tert-butyl N-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrate.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;tert-butyl N-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrate
PubChem CID160778406
Molecular FormulaC46H88N4O10
Molecular Weight857.23 g/mol
Exact Mass856.65
IUPAC Name4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;tert-butyl N-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrate
SMILESCC(C)(C)OC(=O)NC1CCC(CC2CCC(NC(=O)OC(C)(C)C)CC2)CC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NC1CCC(CC2CCC(N)CC2)CC1.O
InChIInChI=1S/C23H42N2O4.C13H26N2.C10H18O5.H2O/c1-22(2,3)28-20(26)24-18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)25-21(27)29-23(4,5)6;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;/h16-19H,7-15H2,1-6H3,(H,24,26)(H,25,27);10-13H,1-9,14-15H2;1-6H3;1H2
InChIKeyXOWAOBKONZXILP-UHFFFAOYSA-N
XLogP10.00
TPSA222.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.23
LogP ≤ 510.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;tert-butyl N-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrate with MolForge

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Related Compounds

4-aminocyclohexan-1-ol;tert-butyl N-(4-hydroxycyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 160880979
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
(4-aminocyclohexyl)methanol;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;hydrochloride
CID 159376194
tert-butyl N-(4-aminocyclooctyl)carbamate
CID 147656644
tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[(3-hydroxy-2,2-dimethylpropanoyl)amino]cyclohexyl]carbamate
CID 159889394
tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
N-(4-aminocyclohexyl)-2-(dimethylamino)acetamide;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[2-(dimethylamino)acetyl]amino]cyclohexyl]carbamate
CID 161291088
tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792
tert-butyl N-[4-(4-amino-1-hydroxycyclohexyl)-4-hydroxycyclohexyl]carbamate
CID 174975403
(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride
CID 158831950
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl N-ethylcarbamate
CID 176736316
tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[4-[(4-methylquinazolin-2-yl)amino]cyclohexyl]carbamate;cyclohexane-1,4-diamine;methane;4-N-(4-methylquinazolin-2-yl)cyclohexane-1,4-diamine;uranium;vanadium
CID 159806556

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;tert-butyl N-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrate?
The IUPAC name of 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;tert-butyl N-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrate (CID 160778406) is 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;tert-butyl N-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrate.
What is the SMILES notation for 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;tert-butyl N-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrate?
The canonical SMILES for 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;tert-butyl N-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrate is CC(C)(C)OC(=O)NC1CCC(CC2CCC(NC(=O)OC(C)(C)C)CC2)CC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NC1CCC(CC2CCC(N)CC2)CC1.O.
What is the InChIKey of 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;tert-butyl N-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrate?
The InChIKey is XOWAOBKONZXILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O4.C13H26N2.C10H18O5.H2O/c1-22(2,3)28-20(26)24-18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)25-21(27)29-23(4,5)6;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;/h16-19H,7-15H2,1-6H3,(H,24,26)(H,25,27);10-13H,1-9,14-15H2;1-6H3;1H2.
What are the key properties of 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;tert-butyl N-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrate?
4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;tert-butyl N-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrate has a molecular weight of 857.23 g/mol, XLogP of 10.00, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;tert-butyl N-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrate is sourced from PubChem (CID 160778406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).