2-[[(3-butoxypropylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H38IN5O3 — CID 111769876

IUPAC2-[[(3-butoxypropylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCOCCCN/C(=N\CC(=O)N(C)C)NCCN1CCOCC1.I
InChIInChI=1S/C18H37N5O3.HI/c1-4-5-12-25-13-6-7-19-18(21-16-17(24)22(2)3)20-8-9-23-10-14-26-15-11-23;/h4-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyPOVYFECEDCDBQE-UHFFFAOYSA-N
MW499.44 g/mol
LogP0.77
Rot. Bonds12

About 2-[[(3-butoxypropylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-butoxypropylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111769876) has the molecular formula C18H38IN5O3 and a molecular weight of 499.44 g/mol. Its IUPAC name is 2-[[(3-butoxypropylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3-butoxypropylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111769876
Molecular FormulaC18H38IN5O3
Molecular Weight499.44 g/mol
Exact Mass499.20
IUPAC Name2-[[(3-butoxypropylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCOCCCN/C(=N\CC(=O)N(C)C)NCCN1CCOCC1.I
InChIInChI=1S/C18H37N5O3.HI/c1-4-5-12-25-13-6-7-19-18(21-16-17(24)22(2)3)20-8-9-23-10-14-26-15-11-23;/h4-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyPOVYFECEDCDBQE-UHFFFAOYSA-N
XLogP0.77
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 50.77
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

2-[[(4-ethoxybutylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111777793
2-[[(hexylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111161106
N,N-dimethyl-2-[[[3-(4-methylpiperidin-1-yl)propylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]acetamide
CID 111777632
2-[[[(4-methoxy-2,2-dimethylbutyl)amino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033827
N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[(4-propylcyclohexyl)amino]methylidene]amino]acetamide
CID 110040373
N,N-dimethyl-2-[[(6-methylheptan-2-ylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111768006
N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111315577
N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111979986
2-[[(3-butoxypropylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111240081
1-(2-butoxyethyl)-3-ethyl-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188770
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[(4-propylcyclohexyl)amino]methylidene]amino]acetamide
CID 110040367
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[3-(oxan-2-yl)propylamino]methylidene]amino]acetamide;hydroiodide
CID 110036298

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-butoxypropylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(3-butoxypropylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111769876) is 2-[[(3-butoxypropylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(3-butoxypropylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(3-butoxypropylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCOCCCN/C(=N\CC(=O)N(C)C)NCCN1CCOCC1.I.
What is the InChIKey of 2-[[(3-butoxypropylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is POVYFECEDCDBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O3.HI/c1-4-5-12-25-13-6-7-19-18(21-16-17(24)22(2)3)20-8-9-23-10-14-26-15-11-23;/h4-16H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-[[(3-butoxypropylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(3-butoxypropylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 0.77, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-butoxypropylamino)-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111769876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).