3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide

C13H27IN4O2 — CID 111136768

IUPAC3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)C(N)=O)NCC1CCCO1.I
InChIInChI=1S/C13H26N4O2.HI/c1-4-15-12(16-8-10-6-5-7-19-10)17-9-13(2,3)11(14)18;/h10H,4-9H2,1-3H3,(H2,14,18)(H2,15,16,17);1H
InChIKeyNXTWCLOFSQNEKK-UHFFFAOYSA-N
MW398.29 g/mol
LogP0.85
Rot. Bonds6

About 3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide

3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111136768) has the molecular formula C13H27IN4O2 and a molecular weight of 398.29 g/mol. Its IUPAC name is 3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111136768
Molecular FormulaC13H27IN4O2
Molecular Weight398.29 g/mol
Exact Mass398.12
IUPAC Name3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)C(N)=O)NCC1CCCO1.I
InChIInChI=1S/C13H26N4O2.HI/c1-4-15-12(16-8-10-6-5-7-19-10)17-9-13(2,3)11(14)18;/h10H,4-9H2,1-3H3,(H2,14,18)(H2,15,16,17);1H
InChIKeyNXTWCLOFSQNEKK-UHFFFAOYSA-N
XLogP0.85
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 50.85
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'}

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Related Compounds

3-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111407782
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111606489
3-[bis(ethylamino)methylideneamino]-2,2-dimethylpropanamide
CID 110916054
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111780806
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139868
tert-butyl N-[3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate
CID 111772206
2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137493
2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138986
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111660896
3-[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111947123
N-ethyl-4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111137528
2-(2-bromoprop-2-enyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 119130003

Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (CID 111136768) is 3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is CCN/C(=N\CC(C)(C)C(N)=O)NCC1CCCO1.I.
What is the InChIKey of 3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is NXTWCLOFSQNEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2.HI/c1-4-15-12(16-8-10-6-5-7-19-10)17-9-13(2,3)11(14)18;/h10H,4-9H2,1-3H3,(H2,14,18)(H2,15,16,17);1H.
What are the key properties of 3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 398.29 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111136768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).