tert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate

C15H32N6O4 — CID 101236265

IUPACtert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCNC(=O)NCCCCN=C(N)N
InChIInChI=1S/C15H32N6O4/c1-15(2,3)25-14(23)21-9-11-24-10-8-20-13(22)19-7-5-4-6-18-12(16)17/h4-11H2,1-3H3,(H,21,23)(H4,16,17,18)(H2,19,20,22)
InChIKeyQUUWEXKSTDQDSD-UHFFFAOYSA-N
MW360.46 g/mol
LogP-0.12
Rot. Bonds11

About tert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate (PubChem CID 101236265) has the molecular formula C15H32N6O4 and a molecular weight of 360.46 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate
PubChem CID101236265
Molecular FormulaC15H32N6O4
Molecular Weight360.46 g/mol
Exact Mass360.25
IUPAC Nametert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCNC(=O)NCCCCN=C(N)N
InChIInChI=1S/C15H32N6O4/c1-15(2,3)25-14(23)21-9-11-24-10-8-20-13(22)19-7-5-4-6-18-12(16)17/h4-11H2,1-3H3,(H,21,23)(H4,16,17,18)(H2,19,20,22)
InChIKeyQUUWEXKSTDQDSD-UHFFFAOYSA-N
XLogP-0.12
TPSA153.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 5-0.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate
CID 15311263
tert-butyl N-[2-(diaminomethylideneamino)ethyl]carbamate;guanidine
CID 158640950
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
CID 158488177
tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026948
tert-butyl N-[2-(2-amino-2-oxoethoxy)ethyl]carbamate
CID 103658687
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
tert-butyl N-[2-(2-hydroxyprop-2-enoxy)ethyl]carbamate
CID 163823990
tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide
CID 110027000
tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
tert-butyl N-(9-azidononyl)carbamate
CID 138393789
tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate
CID 111044672

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate (CID 101236265) is tert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCNC(=O)NCCCCN=C(N)N.
What is the InChIKey of tert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate?
The InChIKey is QUUWEXKSTDQDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N6O4/c1-15(2,3)25-14(23)21-9-11-24-10-8-20-13(22)19-7-5-4-6-18-12(16)17/h4-11H2,1-3H3,(H,21,23)(H4,16,17,18)(H2,19,20,22).
What are the key properties of tert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate has a molecular weight of 360.46 g/mol, XLogP of -0.12, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[4-(diaminomethylideneamino)butylcarbamoylamino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 101236265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).