tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate

C22H45N3O4 — CID 15570048

IUPACtert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H45N3O4/c1-21(2,3)28-19(26)24-17-13-9-7-11-15-23-16-12-8-10-14-18-25-20(27)29-22(4,5)6/h23H,7-18H2,1-6H3,(H,24,26)(H,25,27)
InChIKeyCHPQVDAQBKJOGI-UHFFFAOYSA-N
MW415.62 g/mol
LogP4.75
Rot. Bonds14

About tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate

tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate (PubChem CID 15570048) has the molecular formula C22H45N3O4 and a molecular weight of 415.62 g/mol. Its IUPAC name is tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
PubChem CID15570048
Molecular FormulaC22H45N3O4
Molecular Weight415.62 g/mol
Exact Mass415.34
IUPAC Nametert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H45N3O4/c1-21(2,3)28-19(26)24-17-13-9-7-11-15-23-16-12-8-10-14-18-25-20(27)29-22(4,5)6/h23H,7-18H2,1-6H3,(H,24,26)(H,25,27)
InChIKeyCHPQVDAQBKJOGI-UHFFFAOYSA-N
XLogP4.75
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[3-(6-oxohexylamino)propyl]carbamate
CID 142525218
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-[2-(octadecylamino)ethyl]carbamate
CID 168851346
CID 58849446
CID 58849446
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]acetic acid
CID 10423479
tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate
CID 107095523
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
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-[3-[3-(tert-butylamino)propylamino]propyl]carbamate
CID 139566779

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate (CID 15570048) is tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCNCCCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate?
The InChIKey is CHPQVDAQBKJOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N3O4/c1-21(2,3)28-19(26)24-17-13-9-7-11-15-23-16-12-8-10-14-18-25-20(27)29-22(4,5)6/h23H,7-18H2,1-6H3,(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate?
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate has a molecular weight of 415.62 g/mol, XLogP of 4.75, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate is sourced from PubChem (CID 15570048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).