2-[[(butan-2-ylamino)-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C13H27IN4O — CID 111545230

IUPAC2-[[(butan-2-ylamino)-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)NC1CC1C.I
InChIInChI=1S/C13H26N4O.HI/c1-6-10(3)15-13(16-11-7-9(11)2)14-8-12(18)17(4)5;/h9-11H,6-8H2,1-5H3,(H2,14,15,16);1H
InChIKeyPVGSDGQMGVHTLR-UHFFFAOYSA-N
MW382.29 g/mol
LogP1.43
Rot. Bonds5

About 2-[[(butan-2-ylamino)-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(butan-2-ylamino)-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111545230) has the molecular formula C13H27IN4O and a molecular weight of 382.29 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(butan-2-ylamino)-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111545230
Molecular FormulaC13H27IN4O
Molecular Weight382.29 g/mol
Exact Mass382.12
IUPAC Name2-[[(butan-2-ylamino)-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)NC1CC1C.I
InChIInChI=1S/C13H26N4O.HI/c1-6-10(3)15-13(16-11-7-9(11)2)14-8-12(18)17(4)5;/h9-11H,6-8H2,1-5H3,(H2,14,15,16);1H
InChIKeyPVGSDGQMGVHTLR-UHFFFAOYSA-N
XLogP1.43
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 51.43
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'}

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Related Compounds

N,N-dimethyl-2-[[[(2-methylcyclopropyl)amino]-(propan-2-ylamino)methylidene]amino]acetamide;hydroiodide
CID 119145472
2-[[(butan-2-ylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115450
2-[[(butan-2-ylamino)-[(3-methylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039577
2-[[(butan-2-ylamino)-(cyclopent-3-en-1-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047238
2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylcyclopropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119149700
2-[[(butan-2-ylamino)-(2-ethylbutylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545282
2-[[(butan-2-ylamino)-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110038687
2-[[(butan-2-ylamino)-[(1-cyclopentylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039430
2-[[(butan-2-ylamino)-[(3-ethylsulfanylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042587
2-[[butylamino-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111365555
2-[[(butan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492032
2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545244

Frequently Asked Questions

What is the IUPAC name of 2-[[(butan-2-ylamino)-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(butan-2-ylamino)-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111545230) is 2-[[(butan-2-ylamino)-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(butan-2-ylamino)-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(butan-2-ylamino)-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCC(C)N/C(=N\CC(=O)N(C)C)NC1CC1C.I.
What is the InChIKey of 2-[[(butan-2-ylamino)-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is PVGSDGQMGVHTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O.HI/c1-6-10(3)15-13(16-11-7-9(11)2)14-8-12(18)17(4)5;/h9-11H,6-8H2,1-5H3,(H2,14,15,16);1H.
What are the key properties of 2-[[(butan-2-ylamino)-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(butan-2-ylamino)-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 382.29 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(butan-2-ylamino)-[(2-methylcyclopropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111545230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).