2-[[(3-ethoxypropylamino)-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H35IN4O3 — CID 110043672

IUPAC2-[[(3-ethoxypropylamino)-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C21H34N4O3.HI/c1-5-27-13-8-11-22-21(23-15-20(26)24(3)4)25-12-14-28-19(16-25)18-10-7-6-9-17(18)2;/h6-7,9-10,19H,5,8,11-16H2,1-4H3,(H,22,23);1H
InChIKeyNZDUUPUIBZIKKD-UHFFFAOYSA-N
MW518.44 g/mol
LogP2.45
Rot. Bonds8

About 2-[[(3-ethoxypropylamino)-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-ethoxypropylamino)-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110043672) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is 2-[[(3-ethoxypropylamino)-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3-ethoxypropylamino)-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110043672
Molecular FormulaC21H35IN4O3
Molecular Weight518.44 g/mol
Exact Mass518.18
IUPAC Name2-[[(3-ethoxypropylamino)-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C21H34N4O3.HI/c1-5-27-13-8-11-22-21(23-15-20(26)24(3)4)25-12-14-28-19(16-25)18-10-7-6-9-17(18)2;/h6-7,9-10,19H,5,8,11-16H2,1-4H3,(H,22,23);1H
InChIKeyNZDUUPUIBZIKKD-UHFFFAOYSA-N
XLogP2.45
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
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-(2-methylphenyl)morpholin-4-yl]-(propylamino)methylidene]amino]acetamide
CID 110043665
2-[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide
CID 109480637
N'-(2-ethoxyethyl)-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479664
2-[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109480413
N-[2-(2-butoxyethoxy)ethyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480418
2-[[(3-ethoxypropylamino)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111525601
N-[4-(diethylamino)butyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480236
2-[[(3-ethoxypropylamino)-piperidin-1-ylmethylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111421538
2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043056
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042498
N-(3-fluoropropyl)-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481667
N-[2-[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109480489

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxypropylamino)-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(3-ethoxypropylamino)-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110043672) is 2-[[(3-ethoxypropylamino)-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(3-ethoxypropylamino)-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(3-ethoxypropylamino)-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOCCCN/C(=N\CC(=O)N(C)C)N1CCOC(c2ccccc2C)C1.I.
What is the InChIKey of 2-[[(3-ethoxypropylamino)-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is NZDUUPUIBZIKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c1-5-27-13-8-11-22-21(23-15-20(26)24(3)4)25-12-14-28-19(16-25)18-10-7-6-9-17(18)2;/h6-7,9-10,19H,5,8,11-16H2,1-4H3,(H,22,23);1H.
What are the key properties of 2-[[(3-ethoxypropylamino)-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(3-ethoxypropylamino)-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethoxypropylamino)-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110043672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).