tert-butyl N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide

C17H35IN4O2 — CID 111771019

IUPACtert-butyl N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
SMILESC=CCN/C(=N/CC(CC)(CC)NC(=O)OC(C)(C)C)NCC.I
InChIInChI=1S/C17H34N4O2.HI/c1-8-12-19-14(18-11-4)20-13-17(9-2,10-3)21-15(22)23-16(5,6)7;/h8H,1,9-13H2,2-7H3,(H,21,22)(H2,18,19,20);1H
InChIKeyGIEFWXFNGWRTBZ-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.43
Rot. Bonds8

About tert-butyl N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide

tert-butyl N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide (PubChem CID 111771019) has the molecular formula C17H35IN4O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is tert-butyl N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
PubChem CID111771019
Molecular FormulaC17H35IN4O2
Molecular Weight454.40 g/mol
Exact Mass454.18
IUPAC Nametert-butyl N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
SMILESC=CCN/C(=N/CC(CC)(CC)NC(=O)OC(C)(C)C)NCC.I
InChIInChI=1S/C17H34N4O2.HI/c1-8-12-19-14(18-11-4)20-13-17(9-2,10-3)21-15(22)23-16(5,6)7;/h8H,1,9-13H2,2-7H3,(H,21,22)(H2,18,19,20);1H
InChIKeyGIEFWXFNGWRTBZ-UHFFFAOYSA-N
XLogP3.43
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate
CID 111772206
tert-butyl N-[3-[[bis(dimethylamino)methylideneamino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111757918
3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 110982887
N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 136925839
tert-butyl N-[1-[[butylamino(ethylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111772583
tert-butyl N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]-1-phenylethyl]carbamate
CID 111759361
tert-butyl N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]pentan-3-yl]carbamate
CID 111757891
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine
CID 111609594
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111363838
2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925989
tert-butyl N-[2-[[N'-(2-acetamidoethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884006
tert-butyl N-[3-(hydroxymethyl)pentan-3-yl]carbamate
CID 62517962

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide (CID 111771019) is tert-butyl N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide is C=CCN/C(=N/CC(CC)(CC)NC(=O)OC(C)(C)C)NCC.I.
What is the InChIKey of tert-butyl N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide?
The InChIKey is GIEFWXFNGWRTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2.HI/c1-8-12-19-14(18-11-4)20-13-17(9-2,10-3)21-15(22)23-16(5,6)7;/h8H,1,9-13H2,2-7H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of tert-butyl N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide?
tert-butyl N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide has a molecular weight of 454.40 g/mol, XLogP of 3.43, 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-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111771019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).