2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H33IN4O — CID 110049425

IUPAC2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)N1CCC(C)C(C)C1.I
InChIInChI=1S/C16H32N4O.HI/c1-6-7-9-17-16(18-11-15(21)19(4)5)20-10-8-13(2)14(3)12-20;/h13-14H,6-12H2,1-5H3,(H,17,18);1H
InChIKeyUUIWVTKKXAHGQH-UHFFFAOYSA-N
MW424.37 g/mol
LogP2.42
Rot. Bonds5

About 2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110049425) has the molecular formula C16H33IN4O and a molecular weight of 424.37 g/mol. Its IUPAC name is 2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110049425
Molecular FormulaC16H33IN4O
Molecular Weight424.37 g/mol
Exact Mass424.17
IUPAC Name2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)N1CCC(C)C(C)C1.I
InChIInChI=1S/C16H32N4O.HI/c1-6-7-9-17-16(18-11-15(21)19(4)5)20-10-8-13(2)14(3)12-20;/h13-14H,6-12H2,1-5H3,(H,17,18);1H
InChIKeyUUIWVTKKXAHGQH-UHFFFAOYSA-N
XLogP2.42
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
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'}

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Related Compounds

methyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252150
tert-butyl N-[1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729427
2-[[butylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043742
2-[[butylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111741323
2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048015
2-[[(3,4-dimethylpiperidin-1-yl)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049451
2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111724775
2-[[(3,4-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110049436
2-[[(3,4-dimethylpiperidin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049443
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042498
2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110048837
2-[[butylamino-[4-(oxolan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110043401

Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110049425) is 2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCN/C(=N\CC(=O)N(C)C)N1CCC(C)C(C)C1.I.
What is the InChIKey of 2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is UUIWVTKKXAHGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O.HI/c1-6-7-9-17-16(18-11-15(21)19(4)5)20-10-8-13(2)14(3)12-20;/h13-14H,6-12H2,1-5H3,(H,17,18);1H.
What are the key properties of 2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 424.37 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110049425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).