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

C17H35IN4O3 — CID 109381855

IUPACtert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C17H34N4O3.HI/c1-6-18-15(21(5)12-14-8-11-23-13-14)19-9-7-10-20-16(22)24-17(2,3)4;/h14H,6-13H2,1-5H3,(H,18,19)(H,20,22);1H
InChIKeyWRZAEQFOVPBYNO-UHFFFAOYSA-N
MW470.40 g/mol
LogP2.45
Rot. Bonds7

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

tert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate;hydroiodide (PubChem CID 109381855) has the molecular formula C17H35IN4O3 and a molecular weight of 470.40 g/mol. Its IUPAC name is tert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate;hydroiodide
PubChem CID109381855
Molecular FormulaC17H35IN4O3
Molecular Weight470.40 g/mol
Exact Mass470.18
IUPAC Nametert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C17H34N4O3.HI/c1-6-18-15(21(5)12-14-8-11-23-13-14)19-9-7-10-20-16(22)24-17(2,3)4;/h14H,6-13H2,1-5H3,(H,18,19)(H,20,22);1H
InChIKeyWRZAEQFOVPBYNO-UHFFFAOYSA-N
XLogP2.45
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
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-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 109381589
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109381590
tert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate
CID 109381856
ethyl N-[1-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 109381919
ethyl N-[1-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 109381920
tert-butyl N-[1-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 109382201
tert-butyl N-[1-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]pentan-2-yl]carbamate
CID 109382202
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109382319
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]carbamate
CID 109382320
tert-butyl 4-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 109382347
tert-butyl 4-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 109382348
tert-butyl N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 109382409

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate;hydroiodide (CID 109381855) is tert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CCCNC(=O)OC(C)(C)C)N(C)CC1CCOC1.I.
What is the InChIKey of tert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate;hydroiodide?
The InChIKey is WRZAEQFOVPBYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O3.HI/c1-6-18-15(21(5)12-14-8-11-23-13-14)19-9-7-10-20-16(22)24-17(2,3)4;/h14H,6-13H2,1-5H3,(H,18,19)(H,20,22);1H.
What are the key properties of tert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 109381855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).