tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate

C15H32N4O2 — CID 111150576

IUPACtert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
SMILESCCCCN/C(=N/CCCNC(=O)OC(C)(C)C)NCC
InChIInChI=1S/C15H32N4O2/c1-6-8-10-17-13(16-7-2)18-11-9-12-19-14(20)21-15(3,4)5/h6-12H2,1-5H3,(H,19,20)(H2,16,17,18)
InChIKeyJXIWNMWIVPFPEO-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.26
Rot. Bonds8

About tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate

tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate (PubChem CID 111150576) has the molecular formula C15H32N4O2 and a molecular weight of 300.45 g/mol. Its IUPAC name is tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
PubChem CID111150576
Molecular FormulaC15H32N4O2
Molecular Weight300.45 g/mol
Exact Mass300.25
IUPAC Nametert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
SMILESCCCCN/C(=N/CCCNC(=O)OC(C)(C)C)NCC
InChIInChI=1S/C15H32N4O2/c1-6-8-10-17-13(16-7-2)18-11-9-12-19-14(20)21-15(3,4)5/h6-12H2,1-5H3,(H,19,20)(H2,16,17,18)
InChIKeyJXIWNMWIVPFPEO-UHFFFAOYSA-N
XLogP2.26
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.26
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-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883
tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111240918
tert-butyl N-[3-[[ethylamino-[2-(2-methylpropanoylamino)ethylamino]methylidene]amino]propyl]carbamate
CID 111887387
tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886232
tert-butyl N-[3-[[ethylamino-(2-ethylsulfonylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111887382
tert-butyl N-[3-[[[3-(diethylamino)propylamino]-(ethylamino)methylidene]amino]propyl]carbamate
CID 111887623
tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111248908
tert-butyl N-[3-[[ethylamino-[4-[methyl(propan-2-yl)amino]butylamino]methylidene]amino]propyl]carbamate
CID 111887153
tert-butyl N-[1-[[butylamino(ethylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111772583
tert-butyl N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]carbamate
CID 111626194
tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate
CID 111044672
tert-butyl N-[3-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]propyl]carbamate
CID 111366229

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate (CID 111150576) is tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate is CCCCN/C(=N/CCCNC(=O)OC(C)(C)C)NCC.
What is the InChIKey of tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate?
The InChIKey is JXIWNMWIVPFPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2/c1-6-8-10-17-13(16-7-2)18-11-9-12-19-14(20)21-15(3,4)5/h6-12H2,1-5H3,(H,19,20)(H2,16,17,18).
What are the key properties of tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate?
tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate has a molecular weight of 300.45 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate is sourced from PubChem (CID 111150576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).