N-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide

C17H29IN4O2 — CID 111356441

IUPACN-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)NC(C)(C)C)NCCc1ccco1.I
InChIInChI=1S/C17H28N4O2.HI/c1-13(2)11-19-16(18-9-8-14-7-6-10-23-14)20-12-15(22)21-17(3,4)5;/h6-7,10H,1,8-9,11-12H2,2-5H3,(H,21,22)(H2,18,19,20);1H
InChIKeyUHKLFFMLNFDGQK-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.47
Rot. Bonds7

About N-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111356441) has the molecular formula C17H29IN4O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is N-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111356441
Molecular FormulaC17H29IN4O2
Molecular Weight448.35 g/mol
Exact Mass448.13
IUPAC NameN-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)NC(C)(C)C)NCCc1ccco1.I
InChIInChI=1S/C17H28N4O2.HI/c1-13(2)11-19-16(18-9-8-14-7-6-10-23-14)20-12-15(22)21-17(3,4)5;/h6-7,10H,1,8-9,11-12H2,2-5H3,(H,21,22)(H2,18,19,20);1H
InChIKeyUHKLFFMLNFDGQK-UHFFFAOYSA-N
XLogP2.47
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.47
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

2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111907383
4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111353451
ethyl 4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111862064
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-prop-2-enylguanidine;hydroiodide
CID 110982244
2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine
CID 111231943
N-tert-butyl-2-[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111385631
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111356313
1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111354808
1-[2-(furan-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111250058
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110051947
1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586606
1-[2-(2-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111354308

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide (CID 111356441) is N-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide is C=C(C)CN/C(=N\CC(=O)NC(C)(C)C)NCCc1ccco1.I.
What is the InChIKey of N-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is UHKLFFMLNFDGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.HI/c1-13(2)11-19-16(18-9-8-14-7-6-10-23-14)20-12-15(22)21-17(3,4)5;/h6-7,10H,1,8-9,11-12H2,2-5H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of N-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111356441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).