N-ethyl-3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide

C16H33IN4O2 — CID 109385436

IUPACN-ethyl-3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCNC(=O)C(C)(C)C/N=C(\NCC)N(C)CC1CCOC1.I
InChIInChI=1S/C16H32N4O2.HI/c1-6-17-14(21)16(3,4)12-19-15(18-7-2)20(5)10-13-8-9-22-11-13;/h13H,6-12H2,1-5H3,(H,17,21)(H,18,19);1H
InChIKeyUUPHVTKQRDHBAI-UHFFFAOYSA-N
MW440.37 g/mol
LogP1.70
Rot. Bonds7

About N-ethyl-3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide

N-ethyl-3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 109385436) has the molecular formula C16H33IN4O2 and a molecular weight of 440.37 g/mol. Its IUPAC name is N-ethyl-3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
PubChem CID109385436
Molecular FormulaC16H33IN4O2
Molecular Weight440.37 g/mol
Exact Mass440.16
IUPAC NameN-ethyl-3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
SMILESCCNC(=O)C(C)(C)C/N=C(\NCC)N(C)CC1CCOC1.I
InChIInChI=1S/C16H32N4O2.HI/c1-6-17-14(21)16(3,4)12-19-15(18-7-2)20(5)10-13-8-9-22-11-13;/h13H,6-12H2,1-5H3,(H,17,21)(H,18,19);1H
InChIKeyUUPHVTKQRDHBAI-UHFFFAOYSA-N
XLogP1.70
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 51.70
H-Bond Donors ≤ 52
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-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,2,2-trimethylpropanamide
CID 109385439
2-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
3-ethyl-2-(2-ethyl-2-phenylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386804
2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384867
2-(2-tert-butylsulfinylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386781
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382150
3-ethyl-2-[(4-ethylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386185
3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383330
tert-butyl N-cyclopropyl-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]carbamate
CID 109383500
2-(3-ethoxypropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383707
2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385719

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of N-ethyl-3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide (CID 109385436) is N-ethyl-3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for N-ethyl-3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is CCNC(=O)C(C)(C)C/N=C(\NCC)N(C)CC1CCOC1.I.
What is the InChIKey of N-ethyl-3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is UUPHVTKQRDHBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2.HI/c1-6-17-14(21)16(3,4)12-19-15(18-7-2)20(5)10-13-8-9-22-11-13;/h13H,6-12H2,1-5H3,(H,17,21)(H,18,19);1H.
What are the key properties of N-ethyl-3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide?
N-ethyl-3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 440.37 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 109385436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).