2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H34IN5O2 — CID 111494523

IUPAC2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN1CCCC1CN/C(=N/CC(=O)N(C)C)NCCCOC.I
InChIInChI=1S/C16H33N5O2.HI/c1-5-21-10-6-8-14(21)12-18-16(17-9-7-11-23-4)19-13-15(22)20(2)3;/h14H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyUFBGACLCNPOZIV-UHFFFAOYSA-N
MW455.39 g/mol
LogP0.75
Rot. Bonds9

About 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111494523) has the molecular formula C16H34IN5O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111494523
Molecular FormulaC16H34IN5O2
Molecular Weight455.39 g/mol
Exact Mass455.18
IUPAC Name2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN1CCCC1CN/C(=N/CC(=O)N(C)C)NCCCOC.I
InChIInChI=1S/C16H33N5O2.HI/c1-5-21-10-6-8-14(21)12-18-16(17-9-7-11-23-4)19-13-15(22)20(2)3;/h14H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyUFBGACLCNPOZIV-UHFFFAOYSA-N
XLogP0.75
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048277
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111262691
2-[[(butan-2-ylamino)-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111492073
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[2-(oxan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110033812
2-[[[(1-ethylcyclobutyl)methylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043572
2-[[(3-ethoxypropylamino)-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110975876
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111263043
2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111583851
2-[[[2-(2-chlorophenyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111842536
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[2-(4-fluoro-2-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044950

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111494523) is 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN1CCCC1CN/C(=N/CC(=O)N(C)C)NCCCOC.I.
What is the InChIKey of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is UFBGACLCNPOZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O2.HI/c1-5-21-10-6-8-14(21)12-18-16(17-9-7-11-23-4)19-13-15(22)20(2)3;/h14H,5-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 455.39 g/mol, XLogP of 0.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111494523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).