tert-butyl N-[3-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide

C17H35IN4O3 — CID 111875606

IUPACtert-butyl N-[3-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCC1CCCO1.I
InChIInChI=1S/C17H34N4O3.HI/c1-5-18-15(20-12-9-14-8-6-13-23-14)19-10-7-11-21-16(22)24-17(2,3)4;/h14H,5-13H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyMLRHOOSZCIMZMU-UHFFFAOYSA-N
MW470.40 g/mol
LogP2.64
Rot. Bonds8

About tert-butyl N-[3-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide (PubChem CID 111875606) has the molecular formula C17H35IN4O3 and a molecular weight of 470.40 g/mol. Its IUPAC name is tert-butyl N-[3-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
PubChem CID111875606
Molecular FormulaC17H35IN4O3
Molecular Weight470.40 g/mol
Exact Mass470.18
IUPAC Nametert-butyl N-[3-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCC1CCCO1.I
InChIInChI=1S/C17H34N4O3.HI/c1-5-18-15(20-12-9-14-8-6-13-23-14)19-10-7-11-21-16(22)24-17(2,3)4;/h14H,5-13H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyMLRHOOSZCIMZMU-UHFFFAOYSA-N
XLogP2.64
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886232
tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576
tert-butyl 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide
CID 111787414
tert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884306
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111604611
tert-butyl N-[3-[[ethylamino-[3-(oxan-4-yloxy)propylamino]methylidene]amino]propyl]carbamate
CID 111667758
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111605002
tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 110959324
tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111240918
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111324987
tert-butyl N-[3-[[ethylamino-(2-ethylsulfonylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111887382
1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide (CID 111875606) is tert-butyl N-[3-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCC1CCCO1.I.
What is the InChIKey of tert-butyl N-[3-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide?
The InChIKey is MLRHOOSZCIMZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O3.HI/c1-5-18-15(20-12-9-14-8-6-13-23-14)19-10-7-11-21-16(22)24-17(2,3)4;/h14H,5-13H2,1-4H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of tert-butyl N-[3-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111875606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).