tert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate

C19H38N4O3 — CID 11696385

IUPACtert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate
SMILESCCCCCCCCCCCCNC(=O)N/C(N)=N/C(=O)OC(C)(C)C
InChIInChI=1S/C19H38N4O3/c1-5-6-7-8-9-10-11-12-13-14-15-21-17(24)22-16(20)23-18(25)26-19(2,3)4/h5-15H2,1-4H3,(H4,20,21,22,23,24,25)
InChIKeyAHEUQZSADFOWJU-UHFFFAOYSA-N
MW370.54 g/mol
LogP4.46
Rot. Bonds11

About tert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate

tert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate (PubChem CID 11696385) has the molecular formula C19H38N4O3 and a molecular weight of 370.54 g/mol. Its IUPAC name is tert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate
PubChem CID11696385
Molecular FormulaC19H38N4O3
Molecular Weight370.54 g/mol
Exact Mass370.29
IUPAC Nametert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate
SMILESCCCCCCCCCCCCNC(=O)N/C(N)=N/C(=O)OC(C)(C)C
InChIInChI=1S/C19H38N4O3/c1-5-6-7-8-9-10-11-12-13-14-15-21-17(24)22-16(20)23-18(25)26-19(2,3)4/h5-15H2,1-4H3,(H4,20,21,22,23,24,25)
InChIKeyAHEUQZSADFOWJU-UHFFFAOYSA-N
XLogP4.46
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-nonylcarbamate;ethane
CID 168941348
tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044691
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
1-tert-butyl-3-hexylurea
CID 115571487
tert-butyl N-[2-(octadecylamino)ethyl]carbamate
CID 168851346
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
1-butyl-3-octylurea
CID 17269600
tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate
CID 111801490
6-(octylcarbamoylamino)hexanamide
CID 11833003
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate
CID 111044672
1-propyl-3-tridecylurea
CID 10934987

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate (CID 11696385) is tert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate is CCCCCCCCCCCCNC(=O)N/C(N)=N/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate?
The InChIKey is AHEUQZSADFOWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O3/c1-5-6-7-8-9-10-11-12-13-14-15-21-17(24)22-16(20)23-18(25)26-19(2,3)4/h5-15H2,1-4H3,(H4,20,21,22,23,24,25).
What are the key properties of tert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate?
tert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate has a molecular weight of 370.54 g/mol, XLogP of 4.46, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate is sourced from PubChem (CID 11696385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).