2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H37IN4O4 — CID 111647821

IUPAC2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)NCCCOCC1CCOC1.I
InChIInChI=1S/C18H36N4O4.HI/c1-4-24-10-5-8-19-18(21-13-17(23)22(2)3)20-9-6-11-25-14-16-7-12-26-15-16;/h16H,4-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyVSWKTUVCFDVGKM-UHFFFAOYSA-N
MW500.42 g/mol
LogP1.10
Rot. Bonds13

About 2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111647821) has the molecular formula C18H37IN4O4 and a molecular weight of 500.42 g/mol. Its IUPAC name is 2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111647821
Molecular FormulaC18H37IN4O4
Molecular Weight500.42 g/mol
Exact Mass500.19
IUPAC Name2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)NCCCOCC1CCOC1.I
InChIInChI=1S/C18H36N4O4.HI/c1-4-24-10-5-8-19-18(21-13-17(23)22(2)3)20-9-6-11-25-14-16-7-12-26-15-16;/h16H,4-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyVSWKTUVCFDVGKM-UHFFFAOYSA-N
XLogP1.10
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[[3-(oxolan-3-ylmethoxy)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111647431
N,N-dimethyl-2-[[[3-(oxan-4-ylmethoxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 111643542
1-(2-ethoxyethyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645564
2-[[(3-ethoxypropylamino)-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110975876
2-[[[(4,4-dimethylcyclohexyl)methylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036534
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111646457
N,N-dimethyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 111777483
2-[[(3-ethoxypropylamino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111178126
1-ethyl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645237
2-[[(3-ethoxypropylamino)-[(4-ethylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039470
2-[[(2-methoxyethylamino)-[3-(oxolan-3-yloxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110046051
N,N-dimethyl-2-[[(2-methylpropylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111777667

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111647821) is 2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOCCCN/C(=N\CC(=O)N(C)C)NCCCOCC1CCOC1.I.
What is the InChIKey of 2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is VSWKTUVCFDVGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O4.HI/c1-4-24-10-5-8-19-18(21-13-17(23)22(2)3)20-9-6-11-25-14-16-7-12-26-15-16;/h16H,4-15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 500.42 g/mol, XLogP of 1.10, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111647821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).