2-[[[(1-ethylcyclobutyl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H31IN4O — CID 110043568

IUPAC2-[[[(1-ethylcyclobutyl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NCC1(CC)CCC1.I
InChIInChI=1S/C16H30N4O.HI/c1-6-16(8-7-9-16)12-19-15(17-10-13(2)3)18-11-14(21)20(4)5;/h2,6-12H2,1,3-5H3,(H2,17,18,19);1H
InChIKeyVXORRHNRCOVYBN-UHFFFAOYSA-N
MW422.36 g/mol
LogP2.38
Rot. Bonds7

About 2-[[[(1-ethylcyclobutyl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(1-ethylcyclobutyl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110043568) has the molecular formula C16H31IN4O and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-[[[(1-ethylcyclobutyl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(1-ethylcyclobutyl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110043568
Molecular FormulaC16H31IN4O
Molecular Weight422.36 g/mol
Exact Mass422.15
IUPAC Name2-[[[(1-ethylcyclobutyl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)NCC1(CC)CCC1.I
InChIInChI=1S/C16H30N4O.HI/c1-6-16(8-7-9-16)12-19-15(17-10-13(2)3)18-11-14(21)20(4)5;/h2,6-12H2,1,3-5H3,(H2,17,18,19);1H
InChIKeyVXORRHNRCOVYBN-UHFFFAOYSA-N
XLogP2.38
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-[[[[1-(2-methoxyethyl)cyclobutyl]methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110036857
2-[[[(1-ethylcyclobutyl)methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043590
N,N-dimethyl-2-[[[(2-methyloxolan-2-yl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
CID 110045135
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[(1-morpholin-4-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111004092
2-[[[[3-(2-hydroxyethyl)oxolan-3-yl]methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047456
2-[[[(1-ethylcyclobutyl)methylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043572
2-[[[(1-ethylcyclobutyl)methylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043582
2-[[(1,4-dioxaspiro[4.6]undecan-3-ylmethylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035674
2-[[(2-ethylbutylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111778777
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-piperidin-1-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111364098
N,N-dimethyl-2-[[[(1-methylcycloheptyl)methylamino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 110036202
2-[[(3-methoxypropylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110975874

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1-ethylcyclobutyl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(1-ethylcyclobutyl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110043568) is 2-[[[(1-ethylcyclobutyl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(1-ethylcyclobutyl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(1-ethylcyclobutyl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=C(C)CN/C(=N\CC(=O)N(C)C)NCC1(CC)CCC1.I.
What is the InChIKey of 2-[[[(1-ethylcyclobutyl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is VXORRHNRCOVYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O.HI/c1-6-16(8-7-9-16)12-19-15(17-10-13(2)3)18-11-14(21)20(4)5;/h2,6-12H2,1,3-5H3,(H2,17,18,19);1H.
What are the key properties of 2-[[[(1-ethylcyclobutyl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(1-ethylcyclobutyl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 422.36 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1-ethylcyclobutyl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110043568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).