2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H41IN4O4 — CID 110043056

IUPAC2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C21H40N4O4.HI/c1-4-27-14-7-11-22-21(23-16-20(26)24(2)3)25-12-9-18(10-13-25)29-17-19-8-5-6-15-28-19;/h18-19H,4-17H2,1-3H3,(H,22,23);1H
InChIKeyRLVUQSXKWNEVLL-UHFFFAOYSA-N
MW540.49 g/mol
LogP2.11
Rot. Bonds10

About 2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110043056) has the molecular formula C21H41IN4O4 and a molecular weight of 540.49 g/mol. Its IUPAC name is 2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110043056
Molecular FormulaC21H41IN4O4
Molecular Weight540.49 g/mol
Exact Mass540.22
IUPAC Name2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C21H40N4O4.HI/c1-4-27-14-7-11-22-21(23-16-20(26)24(2)3)25-12-9-18(10-13-25)29-17-19-8-5-6-15-28-19;/h18-19H,4-17H2,1-3H3,(H,22,23);1H
InChIKeyRLVUQSXKWNEVLL-UHFFFAOYSA-N
XLogP2.11
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.49
LogP ≤ 52.11
H-Bond Donors ≤ 51
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'}

Analyze 2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[butylamino-[4-(oxolan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110043401
N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 110043058
2-[[(cyclohexylmethylamino)-[4-(oxolan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043430
N-ethyl-2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109447610
2-[[(3-ethoxypropylamino)-piperidin-1-ylmethylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111421538
N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110043051
2-[[[4-(cyclopentylmethoxy)piperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043470
N-[3-(cyclopropylmethoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447330
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-pyrrolidin-1-ylmethylidene]amino]acetamide;hydroiodide
CID 111546444
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042498
N'-(3-cyclopentyloxypropyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449097
N-[2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]ethyl]acetamide
CID 109447633

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110043056) is 2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOCCCN/C(=N\CC(=O)N(C)C)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of 2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is RLVUQSXKWNEVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O4.HI/c1-4-27-14-7-11-22-21(23-16-20(26)24(2)3)25-12-9-18(10-13-25)29-17-19-8-5-6-15-28-19;/h18-19H,4-17H2,1-3H3,(H,22,23);1H.
What are the key properties of 2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 540.49 g/mol, XLogP of 2.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110043056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).