2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H35IN4O — CID 110044918

IUPAC2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCC(C)(C)CCCCC.I
InChIInChI=1S/C17H34N4O.HI/c1-7-9-10-11-17(3,4)14-20-16(18-12-8-2)19-13-15(22)21(5)6;/h8H,2,7,9-14H2,1,3-6H3,(H2,18,19,20);1H
InChIKeyLSFNLPMORDBASQ-UHFFFAOYSA-N
MW438.40 g/mol
LogP3.02
Rot. Bonds10

About 2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110044918) has the molecular formula C17H35IN4O and a molecular weight of 438.40 g/mol. Its IUPAC name is 2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110044918
Molecular FormulaC17H35IN4O
Molecular Weight438.40 g/mol
Exact Mass438.19
IUPAC Name2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCC(C)(C)CCCCC.I
InChIInChI=1S/C17H34N4O.HI/c1-7-9-10-11-17(3,4)14-20-16(18-12-8-2)19-13-15(22)21(5)6;/h8H,2,7,9-14H2,1,3-6H3,(H2,18,19,20);1H
InChIKeyLSFNLPMORDBASQ-UHFFFAOYSA-N
XLogP3.02
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[(heptan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111195585
2-[[(3-butoxypropylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111240081
2-[[[(2-cyclohexyl-2-methylpropyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036998
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2,2-dimethylheptyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110044916
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111363838
2-[[[(4-methoxy-2,2-dimethylbutyl)amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035328
2-[[[[2-(4-ethylphenyl)-2-methylpropyl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043295
2-[[(5,5-dimethylhexan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043917
N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 111314956
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111343722
2-[[[butyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111158477
2-[[[(2-methoxy-3,3-dimethylbutyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111548401

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110044918) is 2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)NCC(C)(C)CCCCC.I.
What is the InChIKey of 2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is LSFNLPMORDBASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O.HI/c1-7-9-10-11-17(3,4)14-20-16(18-12-8-2)19-13-15(22)21(5)6;/h8H,2,7,9-14H2,1,3-6H3,(H2,18,19,20);1H.
What are the key properties of 2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 438.40 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110044918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).