2-[[(3-ethoxypropylamino)-[(2-methyloxolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H33IN4O3 — CID 110045158

IUPAC2-[[(3-ethoxypropylamino)-[(2-methyloxolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)NCC1(C)CCCO1.I
InChIInChI=1S/C16H32N4O3.HI/c1-5-22-10-7-9-17-15(18-12-14(21)20(3)4)19-13-16(2)8-6-11-23-16;/h5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyJPGMZFPZFKKXLO-UHFFFAOYSA-N
MW456.37 g/mol
LogP1.22
Rot. Bonds9

About 2-[[(3-ethoxypropylamino)-[(2-methyloxolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-ethoxypropylamino)-[(2-methyloxolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110045158) has the molecular formula C16H33IN4O3 and a molecular weight of 456.37 g/mol. Its IUPAC name is 2-[[(3-ethoxypropylamino)-[(2-methyloxolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3-ethoxypropylamino)-[(2-methyloxolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110045158
Molecular FormulaC16H33IN4O3
Molecular Weight456.37 g/mol
Exact Mass456.16
IUPAC Name2-[[(3-ethoxypropylamino)-[(2-methyloxolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)NCC1(C)CCCO1.I
InChIInChI=1S/C16H32N4O3.HI/c1-5-22-10-7-9-17-15(18-12-14(21)20(3)4)19-13-16(2)8-6-11-23-16;/h5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyJPGMZFPZFKKXLO-UHFFFAOYSA-N
XLogP1.22
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 51.22
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

N,N-dimethyl-2-[[[(2-methyloxolan-2-yl)methylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110045148
2-[[[(4,4-dimethylcyclohexyl)methylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036534
N,N-dimethyl-2-[[[(2-methyloxolan-2-yl)methylamino]-(2-methylprop-2-enylamino)methylidene]amino]acetamide
CID 110045135
N,N-dimethyl-2-[[[(2-methyloxolan-2-yl)methylamino]-(2-phenylethylamino)methylidene]amino]acetamide
CID 110045131
N,N-dimethyl-2-[[[(2-methyloxolan-2-yl)methylamino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide
CID 110045141
2-[[(3-ethoxypropylamino)-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110975876
2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111647821
2-[[(3-ethoxypropylamino)-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111607598
2-[[[[1-(2-ethoxyethyl)cyclopentyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110033468
2-[[(3-ethoxypropylamino)-(3-methylbutylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110978831
2-[[(3-ethoxypropylamino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111178126
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111247906

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxypropylamino)-[(2-methyloxolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(3-ethoxypropylamino)-[(2-methyloxolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110045158) is 2-[[(3-ethoxypropylamino)-[(2-methyloxolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(3-ethoxypropylamino)-[(2-methyloxolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(3-ethoxypropylamino)-[(2-methyloxolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOCCCN/C(=N\CC(=O)N(C)C)NCC1(C)CCCO1.I.
What is the InChIKey of 2-[[(3-ethoxypropylamino)-[(2-methyloxolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is JPGMZFPZFKKXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3.HI/c1-5-22-10-7-9-17-15(18-12-14(21)20(3)4)19-13-16(2)8-6-11-23-16;/h5-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 2-[[(3-ethoxypropylamino)-[(2-methyloxolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(3-ethoxypropylamino)-[(2-methyloxolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 456.37 g/mol, XLogP of 1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethoxypropylamino)-[(2-methyloxolan-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110045158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).