tert-butyl N-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate

C21H42N4O6 — CID 12015678

IUPACtert-butyl N-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H42N4O6/c1-19(2,3)29-16(26)22-10-13-25(14-11-23-17(27)30-20(4,5)6)15-12-24-18(28)31-21(7,8)9/h10-15H2,1-9H3,(H,22,26)(H,23,27)(H,24,28)
InChIKeyZOAGAKNEKBSXKX-UHFFFAOYSA-N
MW446.59 g/mol
LogP2.86
Rot. Bonds9

About tert-butyl N-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate

tert-butyl N-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate (PubChem CID 12015678) has the molecular formula C21H42N4O6 and a molecular weight of 446.59 g/mol. Its IUPAC name is tert-butyl N-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
PubChem CID12015678
Molecular FormulaC21H42N4O6
Molecular Weight446.59 g/mol
Exact Mass446.31
IUPAC Nametert-butyl N-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H42N4O6/c1-19(2,3)29-16(26)22-10-13-25(14-11-23-17(27)30-20(4,5)6)15-12-24-18(28)31-21(7,8)9/h10-15H2,1-9H3,(H,22,26)(H,23,27)(H,24,28)
InChIKeyZOAGAKNEKBSXKX-UHFFFAOYSA-N
XLogP2.86
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate (CID 12015678) is tert-butyl N-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate?
The InChIKey is ZOAGAKNEKBSXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O6/c1-19(2,3)29-16(26)22-10-13-25(14-11-23-17(27)30-20(4,5)6)15-12-24-18(28)31-21(7,8)9/h10-15H2,1-9H3,(H,22,26)(H,23,27)(H,24,28).
What are the key properties of tert-butyl N-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate?
tert-butyl N-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate has a molecular weight of 446.59 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 12015678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).