tert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate

C17H30N4O2 — CID 59987226

IUPACtert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCN(CCC#N)CCC#N
InChIInChI=1S/C17H30N4O2/c1-17(2,3)23-16(22)20-12-6-4-5-7-13-21(14-8-10-18)15-9-11-19/h4-9,12-15H2,1-3H3,(H,20,22)
InChIKeyHFNMJMNELNQIQH-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.20
Rot. Bonds11

About tert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate

tert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate (PubChem CID 59987226) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate
PubChem CID59987226
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Nametert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCN(CCC#N)CCC#N
InChIInChI=1S/C17H30N4O2/c1-17(2,3)23-16(22)20-12-6-4-5-7-13-21(14-8-10-18)15-9-11-19/h4-9,12-15H2,1-3H3,(H,20,22)
InChIKeyHFNMJMNELNQIQH-UHFFFAOYSA-N
XLogP3.20
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
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-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate
CID 10787851
tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11092722
tert-butyl N-[6-[2-[bis(2-cyanoethyl)amino]ethyl-[2-[2-cyanoethyl(2-isocyanoethyl)amino]ethyl]amino]hexyl]carbamate
CID 58892752
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-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 11336791
tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902
tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 14701445
tert-butyl N-[6-(2-cyanoethylamino)hexyl]-N-[12-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]dodecyl]carbamate
CID 11093883
tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate
CID 59987238
tert-butyl N-[2-(diheptylamino)ethyl]carbamate
CID 86645270
tert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate
CID 142274791
3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 169130897

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate (CID 59987226) is tert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCN(CCC#N)CCC#N.
What is the InChIKey of tert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate?
The InChIKey is HFNMJMNELNQIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-17(2,3)23-16(22)20-12-6-4-5-7-13-21(14-8-10-18)15-9-11-19/h4-9,12-15H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate?
tert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 3.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate is sourced from PubChem (CID 59987226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).