2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H36IN5O — CID 110045544

IUPAC2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NC(C)c1cccc(N2CCCC2)c1.I
InChIInChI=1S/C21H35N5O.HI/c1-5-6-12-22-21(23-16-20(27)25(3)4)24-17(2)18-10-9-11-19(15-18)26-13-7-8-14-26;/h9-11,15,17H,5-8,12-14,16H2,1-4H3,(H2,22,23,24);1H
InChIKeyUKZDTBQMKBEGLQ-UHFFFAOYSA-N
MW501.46 g/mol
LogP3.39
Rot. Bonds8

About 2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110045544) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is 2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110045544
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC Name2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NC(C)c1cccc(N2CCCC2)c1.I
InChIInChI=1S/C21H35N5O.HI/c1-5-6-12-22-21(23-16-20(27)25(3)4)24-17(2)18-10-9-11-19(15-18)26-13-7-8-14-26;/h9-11,15,17H,5-8,12-14,16H2,1-4H3,(H2,22,23,24);1H
InChIKeyUKZDTBQMKBEGLQ-UHFFFAOYSA-N
XLogP3.39
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]acetamide
CID 110045555
2-[[butylamino-[1-(3,4-difluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111324190
N,N-dimethyl-2-[[(1-phenylethylamino)-(propylamino)methylidene]amino]acetamide
CID 111492430
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110042682
N,N-dimethyl-2-[[propylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110037972
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-piperidin-1-ylethylamino)methylidene]amino]acetamide
CID 111545909
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide
CID 110042683
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[1-(3-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110042720
2-[[[1-(1-benzofuran-2-yl)ethylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111378156
2-[[butylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041289
2-[[butylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110041290
2-[[butylamino-[1-(5-methylfuran-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111366459

Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110045544) is 2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCN/C(=N\CC(=O)N(C)C)NC(C)c1cccc(N2CCCC2)c1.I.
What is the InChIKey of 2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is UKZDTBQMKBEGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-5-6-12-22-21(23-16-20(27)25(3)4)24-17(2)18-10-9-11-19(15-18)26-13-7-8-14-26;/h9-11,15,17H,5-8,12-14,16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110045544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).