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

C16H33IN4O3 — CID 111407782

IUPAC3-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)C(N)=O)NCCCOCC1CCCO1.I
InChIInChI=1S/C16H32N4O3.HI/c1-4-18-15(20-12-16(2,3)14(17)21)19-8-6-9-22-11-13-7-5-10-23-13;/h13H,4-12H2,1-3H3,(H2,17,21)(H2,18,19,20);1H
InChIKeyGQBJKUHDGNVRMF-UHFFFAOYSA-N
MW456.37 g/mol
LogP1.26
Rot. Bonds10

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

3-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111407782) has the molecular formula C16H33IN4O3 and a molecular weight of 456.37 g/mol. Its IUPAC name is 3-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111407782
Molecular FormulaC16H33IN4O3
Molecular Weight456.37 g/mol
Exact Mass456.16
IUPAC Name3-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)C(N)=O)NCCCOCC1CCCO1.I
InChIInChI=1S/C16H32N4O3.HI/c1-4-18-15(20-12-16(2,3)14(17)21)19-8-6-9-22-11-13-7-5-10-23-13;/h13H,4-12H2,1-3H3,(H2,17,21)(H2,18,19,20);1H
InChIKeyGQBJKUHDGNVRMF-UHFFFAOYSA-N
XLogP1.26
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 51.26
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

3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111136768
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408424
tert-butyl 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide
CID 111787414
1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112
1-(2-ethoxyethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407644
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111604611
1-ethyl-3-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111161880
3-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 110976492
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408966
3-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 111400881
1-ethyl-2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408181
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111786839

Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (CID 111407782) is 3-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is CCN/C(=N\CC(C)(C)C(N)=O)NCCCOCC1CCCO1.I.
What is the InChIKey of 3-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is GQBJKUHDGNVRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3.HI/c1-4-18-15(20-12-16(2,3)14(17)21)19-8-6-9-22-11-13-7-5-10-23-13;/h13H,4-12H2,1-3H3,(H2,17,21)(H2,18,19,20);1H.
What are the key properties of 3-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
3-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 456.37 g/mol, XLogP of 1.26, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111407782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).