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

C21H44N2O2 — CID 86645270

IUPACtert-butyl N-[2-(diheptylamino)ethyl]carbamate
SMILESCCCCCCCN(CCCCCCC)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H44N2O2/c1-6-8-10-12-14-17-23(18-15-13-11-9-7-2)19-16-22-20(24)25-21(3,4)5/h6-19H2,1-5H3,(H,22,24)
InChIKeyJJTRETKABTXHHQ-UHFFFAOYSA-N
MW356.60 g/mol
LogP5.75
Rot. Bonds15

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

tert-butyl N-[2-(diheptylamino)ethyl]carbamate (PubChem CID 86645270) has the molecular formula C21H44N2O2 and a molecular weight of 356.60 g/mol. Its IUPAC name is tert-butyl N-[2-(diheptylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(diheptylamino)ethyl]carbamate
PubChem CID86645270
Molecular FormulaC21H44N2O2
Molecular Weight356.60 g/mol
Exact Mass356.34
IUPAC Nametert-butyl N-[2-(diheptylamino)ethyl]carbamate
SMILESCCCCCCCN(CCCCCCC)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H44N2O2/c1-6-8-10-12-14-17-23(18-15-13-11-9-7-2)19-16-22-20(24)25-21(3,4)5/h6-19H2,1-5H3,(H,22,24)
InChIKeyJJTRETKABTXHHQ-UHFFFAOYSA-N
XLogP5.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.60
LogP ≤ 55.75
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-nonylcarbamate;ethane
CID 168941348
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-[2-[ethyl(4-hydroxybutyl)amino]ethyl]carbamate
CID 177165259
undecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]octanoate
CID 146447787
tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate
CID 123484392
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate
CID 170082175
tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate
CID 59987238
tert-butyl N-butylcarbamate;methane
CID 153346289
[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 175636573
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
tert-butyl N-[2-(octadecylamino)ethyl]carbamate
CID 168851346

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(diheptylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(diheptylamino)ethyl]carbamate (CID 86645270) is tert-butyl N-[2-(diheptylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(diheptylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(diheptylamino)ethyl]carbamate is CCCCCCCN(CCCCCCC)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(diheptylamino)ethyl]carbamate?
The InChIKey is JJTRETKABTXHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N2O2/c1-6-8-10-12-14-17-23(18-15-13-11-9-7-2)19-16-22-20(24)25-21(3,4)5/h6-19H2,1-5H3,(H,22,24).
What are the key properties of tert-butyl N-[2-(diheptylamino)ethyl]carbamate?
tert-butyl N-[2-(diheptylamino)ethyl]carbamate has a molecular weight of 356.60 g/mol, XLogP of 5.75, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(diheptylamino)ethyl]carbamate is sourced from PubChem (CID 86645270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).