2-[[(butan-2-ylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H34IN5O — CID 111492073

IUPAC2-[[(butan-2-ylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)NCC1CCCN1CC.I
InChIInChI=1S/C16H33N5O.HI/c1-6-13(3)19-16(18-12-15(22)20(4)5)17-11-14-9-8-10-21(14)7-2;/h13-14H,6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyORMFZJAOSCWNBS-UHFFFAOYSA-N
MW439.39 g/mol
LogP1.51
Rot. Bonds7

About 2-[[(butan-2-ylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(butan-2-ylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111492073) has the molecular formula C16H34IN5O and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(butan-2-ylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111492073
Molecular FormulaC16H34IN5O
Molecular Weight439.39 g/mol
Exact Mass439.18
IUPAC Name2-[[(butan-2-ylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)NCC1CCCN1CC.I
InChIInChI=1S/C16H33N5O.HI/c1-6-13(3)19-16(18-12-15(22)20(4)5)17-11-14-9-8-10-21(14)7-2;/h13-14H,6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyORMFZJAOSCWNBS-UHFFFAOYSA-N
XLogP1.51
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 51.51
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

2-[[(cyclohexylmethylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841331
2-[[(cyclohexylmethylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111841332
2-[[[(1-ethylcyclobutyl)methylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043572
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111494523
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[2-(oxan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110033812
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111980111
2-[[(butan-2-ylamino)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492222
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034816
2-[[(butan-2-ylamino)-(2-ethylbutylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545282
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[2-(5-methyl-1,3-thiazol-2-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110034817
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048277
2-[[(butan-2-ylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115450

Frequently Asked Questions

What is the IUPAC name of 2-[[(butan-2-ylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(butan-2-ylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111492073) is 2-[[(butan-2-ylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(butan-2-ylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(butan-2-ylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCC(C)N/C(=N\CC(=O)N(C)C)NCC1CCCN1CC.I.
What is the InChIKey of 2-[[(butan-2-ylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is ORMFZJAOSCWNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O.HI/c1-6-13(3)19-16(18-12-15(22)20(4)5)17-11-14-9-8-10-21(14)7-2;/h13-14H,6-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 2-[[(butan-2-ylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(butan-2-ylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 439.39 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(butan-2-ylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111492073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).