tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate

C25H50N2O3 — CID 54129865

IUPACtert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
SMILESCCCCCCCCCCCCCCCC(=O)NCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H50N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(28)26-21-18-19-22-27-24(29)30-25(2,3)4/h5-22H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyNTOZBSPQIXWRIV-UHFFFAOYSA-N
MW426.69 g/mol
LogP6.89
Rot. Bonds19

About tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate

tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate (PubChem CID 54129865) has the molecular formula C25H50N2O3 and a molecular weight of 426.69 g/mol. Its IUPAC name is tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
PubChem CID54129865
Molecular FormulaC25H50N2O3
Molecular Weight426.69 g/mol
Exact Mass426.38
IUPAC Nametert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
SMILESCCCCCCCCCCCCCCCC(=O)NCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H50N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(28)26-21-18-19-22-27-24(29)30-25(2,3)4/h5-22H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyNTOZBSPQIXWRIV-UHFFFAOYSA-N
XLogP6.89
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
tert-butyl N-nonylcarbamate;ethane
CID 168941348
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
dodecanoyl 12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 88506811
tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
N-[7-(dodecanoylamino)heptyl]dodecanamide
CID 4580774
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate (CID 54129865) is tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate is CCCCCCCCCCCCCCCC(=O)NCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate?
The InChIKey is NTOZBSPQIXWRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(28)26-21-18-19-22-27-24(29)30-25(2,3)4/h5-22H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate?
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate has a molecular weight of 426.69 g/mol, XLogP of 6.89, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate is sourced from PubChem (CID 54129865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).