tert-butyl N-[2-(octadecylamino)ethyl]carbamate

C25H52N2O2 — CID 168851346

IUPACtert-butyl N-[2-(octadecylamino)ethyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNCCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H52N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-22-23-27-24(28)29-25(2,3)4/h26H,5-23H2,1-4H3,(H,27,28)
InChIKeyLDKIJNXAQXRVRQ-UHFFFAOYSA-N
MW412.70 g/mol
LogP7.36
Rot. Bonds20

About tert-butyl N-[2-(octadecylamino)ethyl]carbamate

tert-butyl N-[2-(octadecylamino)ethyl]carbamate (PubChem CID 168851346) has the molecular formula C25H52N2O2 and a molecular weight of 412.70 g/mol. Its IUPAC name is tert-butyl N-[2-(octadecylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(octadecylamino)ethyl]carbamate
PubChem CID168851346
Molecular FormulaC25H52N2O2
Molecular Weight412.70 g/mol
Exact Mass412.40
IUPAC Nametert-butyl N-[2-(octadecylamino)ethyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNCCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H52N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-22-23-27-24(28)29-25(2,3)4/h26H,5-23H2,1-4H3,(H,27,28)
InChIKeyLDKIJNXAQXRVRQ-UHFFFAOYSA-N
XLogP7.36
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 57.36
H-Bond Donors ≤ 52
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-[3-(decylamino)propyl]carbamate
CID 103821957
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde
CID 160758432
tert-butyl N-[4-(propylamino)butyl]carbamate
CID 86071285
tert-butyl N-[2-(propylamino)ethyl]carbamate
CID 14925149
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-[2-[2-(pentylamino)ethoxy]ethyl]carbamate
CID 167579388
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[1-(heptylamino)-2-methylpropan-2-yl]carbamate
CID 107250019
tert-butyl N-[3-(6-oxohexylamino)propyl]carbamate
CID 142525218
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(octadecylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(octadecylamino)ethyl]carbamate (CID 168851346) is tert-butyl N-[2-(octadecylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(octadecylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(octadecylamino)ethyl]carbamate is CCCCCCCCCCCCCCCCCCNCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(octadecylamino)ethyl]carbamate?
The InChIKey is LDKIJNXAQXRVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-22-23-27-24(28)29-25(2,3)4/h26H,5-23H2,1-4H3,(H,27,28).
What are the key properties of tert-butyl N-[2-(octadecylamino)ethyl]carbamate?
tert-butyl N-[2-(octadecylamino)ethyl]carbamate has a molecular weight of 412.70 g/mol, XLogP of 7.36, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(octadecylamino)ethyl]carbamate is sourced from PubChem (CID 168851346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).