2-[[(3-methoxypropylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C13H27IN4O2 — CID 110975874

IUPAC2-[[(3-methoxypropylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=C(C)CN/C(=N/CC(=O)N(C)C)NCCCOC.I
InChIInChI=1S/C13H26N4O2.HI/c1-11(2)9-15-13(14-7-6-8-19-5)16-10-12(18)17(3)4;/h1,6-10H2,2-5H3,(H2,14,15,16);1H
InChIKeyLHLBBEHEOSPBCQ-UHFFFAOYSA-N
MW398.29 g/mol
LogP0.84
Rot. Bonds8

About 2-[[(3-methoxypropylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-methoxypropylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110975874) has the molecular formula C13H27IN4O2 and a molecular weight of 398.29 g/mol. Its IUPAC name is 2-[[(3-methoxypropylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3-methoxypropylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110975874
Molecular FormulaC13H27IN4O2
Molecular Weight398.29 g/mol
Exact Mass398.12
IUPAC Name2-[[(3-methoxypropylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=C(C)CN/C(=N/CC(=O)N(C)C)NCCCOC.I
InChIInChI=1S/C13H26N4O2.HI/c1-11(2)9-15-13(14-7-6-8-19-5)16-10-12(18)17(3)4;/h1,6-10H2,2-5H3,(H2,14,15,16);1H
InChIKeyLHLBBEHEOSPBCQ-UHFFFAOYSA-N
XLogP0.84
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[(3-ethoxypropylamino)-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110975876
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide
CID 110035761
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111363712
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]carbamate
CID 111365799
2-[[(2-cycloheptyloxyethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111576474
2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040739
2-[[[[1-(2-methoxyethyl)cyclobutyl]methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110036857
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-piperidin-1-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111364098
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111134136
tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111544502
2-[[(2-ethylbutylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111778777
2-[[[2-(2-methoxy-5-methylphenyl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365696

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methoxypropylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(3-methoxypropylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110975874) is 2-[[(3-methoxypropylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(3-methoxypropylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(3-methoxypropylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=C(C)CN/C(=N/CC(=O)N(C)C)NCCCOC.I.
What is the InChIKey of 2-[[(3-methoxypropylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is LHLBBEHEOSPBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2.HI/c1-11(2)9-15-13(14-7-6-8-19-5)16-10-12(18)17(3)4;/h1,6-10H2,2-5H3,(H2,14,15,16);1H.
What are the key properties of 2-[[(3-methoxypropylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(3-methoxypropylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 398.29 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methoxypropylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110975874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).