tert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate

C15H31N3O3 — CID 163381103

IUPACtert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate
SMILESCCCC(=O)NCCCNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H31N3O3/c1-5-8-13(19)17-11-6-9-16-10-7-12-18-14(20)21-15(2,3)4/h16H,5-12H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyZEHYTYUHYKZQIJ-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.80
Rot. Bonds10

About tert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate

tert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate (PubChem CID 163381103) has the molecular formula C15H31N3O3 and a molecular weight of 301.43 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate
PubChem CID163381103
Molecular FormulaC15H31N3O3
Molecular Weight301.43 g/mol
Exact Mass301.24
IUPAC Nametert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate
SMILESCCCC(=O)NCCCNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H31N3O3/c1-5-8-13(19)17-11-6-9-16-10-7-12-18-14(20)21-15(2,3)4/h16H,5-12H2,1-4H3,(H,17,19)(H,18,20)
InChIKeyZEHYTYUHYKZQIJ-UHFFFAOYSA-N
XLogP1.80
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate
CID 10875262
tert-butyl N-[2-(butanoylamino)ethyl]carbamate
CID 88931890
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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
tert-butyl N-[4-(propylamino)butyl]carbamate
CID 86071285
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-[3-(3-sulfanylpropanoylamino)propyl]carbamate
CID 141218784
tert-butyl N-[4-(ethylamino)-4-oxobutyl]carbamate
CID 11138962
tert-butyl N-[3-[3-(tert-butylamino)propylamino]propyl]carbamate
CID 139566779

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate (CID 163381103) is tert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate is CCCC(=O)NCCCNCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate?
The InChIKey is ZEHYTYUHYKZQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3/c1-5-8-13(19)17-11-6-9-16-10-7-12-18-14(20)21-15(2,3)4/h16H,5-12H2,1-4H3,(H,17,19)(H,18,20).
What are the key properties of tert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate?
tert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate has a molecular weight of 301.43 g/mol, XLogP of 1.80, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(butanoylamino)propylamino]propyl]carbamate is sourced from PubChem (CID 163381103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).