tert-butyl N-[4-[1-adamantyl(methyl)amino]butyl]carbamate

C20H36N2O2 — CID 164762963

IUPACtert-butyl N-[4-[1-adamantyl(methyl)amino]butyl]carbamate
SMILESCN(CCCCNC(=O)OC(C)(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H36N2O2/c1-19(2,3)24-18(23)21-7-5-6-8-22(4)20-12-15-9-16(13-20)11-17(10-15)14-20/h15-17H,5-14H2,1-4H3,(H,21,23)
InChIKeyKPZLFNIHHQEHRS-UHFFFAOYSA-N
MW336.52 g/mol
LogP4.19
Rot. Bonds6

About tert-butyl N-[4-[1-adamantyl(methyl)amino]butyl]carbamate

tert-butyl N-[4-[1-adamantyl(methyl)amino]butyl]carbamate (PubChem CID 164762963) has the molecular formula C20H36N2O2 and a molecular weight of 336.52 g/mol. Its IUPAC name is tert-butyl N-[4-[1-adamantyl(methyl)amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-adamantyl(methyl)amino]butyl]carbamate
PubChem CID164762963
Molecular FormulaC20H36N2O2
Molecular Weight336.52 g/mol
Exact Mass336.28
IUPAC Nametert-butyl N-[4-[1-adamantyl(methyl)amino]butyl]carbamate
SMILESCN(CCCCNC(=O)OC(C)(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H36N2O2/c1-19(2,3)24-18(23)21-7-5-6-8-22(4)20-12-15-9-16(13-20)11-17(10-15)14-20/h15-17H,5-14H2,1-4H3,(H,21,23)
InChIKeyKPZLFNIHHQEHRS-UHFFFAOYSA-N
XLogP4.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[methyl-(sulfinoamino)amino]butane
CID 174632214
3-[1-adamantyl(methyl)amino]propan-1-ol;hydrochloride
CID 2865633
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947692
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735075
tert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate
CID 129112999
tert-butyl N-[2-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]carbamate
CID 139428642
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-adamantyl(methyl)amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-adamantyl(methyl)amino]butyl]carbamate (CID 164762963) is tert-butyl N-[4-[1-adamantyl(methyl)amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-adamantyl(methyl)amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-adamantyl(methyl)amino]butyl]carbamate is CN(CCCCNC(=O)OC(C)(C)C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of tert-butyl N-[4-[1-adamantyl(methyl)amino]butyl]carbamate?
The InChIKey is KPZLFNIHHQEHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O2/c1-19(2,3)24-18(23)21-7-5-6-8-22(4)20-12-15-9-16(13-20)11-17(10-15)14-20/h15-17H,5-14H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[4-[1-adamantyl(methyl)amino]butyl]carbamate?
tert-butyl N-[4-[1-adamantyl(methyl)amino]butyl]carbamate has a molecular weight of 336.52 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-adamantyl(methyl)amino]butyl]carbamate is sourced from PubChem (CID 164762963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).