2-[[(butan-2-ylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H31IN6O — CID 110037524

IUPAC2-[[(butan-2-ylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C18H30N6O.HI/c1-5-15(2)21-18(20-14-17(25)22(3)4)24-12-10-23(11-13-24)16-8-6-7-9-19-16;/h6-9,15H,5,10-14H2,1-4H3,(H,20,21);1H
InChIKeyPFRBFDFCHYDAHY-UHFFFAOYSA-N
MW474.39 g/mol
LogP1.65
Rot. Bonds5

About 2-[[(butan-2-ylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(butan-2-ylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110037524) has the molecular formula C18H31IN6O and a molecular weight of 474.39 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(butan-2-ylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110037524
Molecular FormulaC18H31IN6O
Molecular Weight474.39 g/mol
Exact Mass474.16
IUPAC Name2-[[(butan-2-ylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C18H30N6O.HI/c1-5-15(2)21-18(20-14-17(25)22(3)4)24-12-10-23(11-13-24)16-8-6-7-9-19-16;/h6-9,15H,5,10-14H2,1-4H3,(H,20,21);1H
InChIKeyPFRBFDFCHYDAHY-UHFFFAOYSA-N
XLogP1.65
TPSA64.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[propylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]acetamide
CID 110037519
2-[[(cyclopropylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 119130990
2-[[(2-methoxyethylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 111541262
N,N-dimethyl-2-[[(4-pyridin-2-ylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 111221031
2-[[(butan-2-ylamino)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037506
N-butan-2-yl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)benzamide
CID 109044082
N-pentan-3-yl-4-pyridin-2-ylpiperazine-1-carboxamide
CID 47151884
2-[[butylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111205227
2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(propan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119139890
N-butan-2-yl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109080186
N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethyl-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219101
N-butan-2-yl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)pyridine-4-carboxamide
CID 109079999

Frequently Asked Questions

What is the IUPAC name of 2-[[(butan-2-ylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(butan-2-ylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110037524) is 2-[[(butan-2-ylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(butan-2-ylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(butan-2-ylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCC(C)N/C(=N\CC(=O)N(C)C)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of 2-[[(butan-2-ylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is PFRBFDFCHYDAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O.HI/c1-5-15(2)21-18(20-14-17(25)22(3)4)24-12-10-23(11-13-24)16-8-6-7-9-19-16;/h6-9,15H,5,10-14H2,1-4H3,(H,20,21);1H.
What are the key properties of 2-[[(butan-2-ylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(butan-2-ylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(butan-2-ylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110037524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).