N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

C19H35IN4O3 — CID 110043058

IUPACN,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C19H34N4O3.HI/c1-4-10-20-19(21-14-18(24)22(2)3)23-11-8-16(9-12-23)26-15-17-7-5-6-13-25-17;/h4,16-17H,1,5-15H2,2-3H3,(H,20,21);1H
InChIKeyBVAYGSZHMLRKGY-UHFFFAOYSA-N
MW494.42 g/mol
LogP1.87
Rot. Bonds7

About N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110043058) has the molecular formula C19H35IN4O3 and a molecular weight of 494.42 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110043058
Molecular FormulaC19H35IN4O3
Molecular Weight494.42 g/mol
Exact Mass494.18
IUPAC NameN,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N1CCC(OCC2CCCCO2)CC1.I
InChIInChI=1S/C19H34N4O3.HI/c1-4-10-20-19(21-14-18(24)22(2)3)23-11-8-16(9-12-23)26-15-17-7-5-6-13-25-17;/h4,16-17H,1,5-15H2,2-3H3,(H,20,21);1H
InChIKeyBVAYGSZHMLRKGY-UHFFFAOYSA-N
XLogP1.87
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[(cyclohexylmethylamino)-[4-(oxolan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043430
2-[[(3-ethoxypropylamino)-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043056
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]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110043051
N-ethyl-2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109447610
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-pyrrolidin-1-ylmethylidene]amino]acetamide;hydroiodide
CID 111546444
2-[[2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048418
2-[[[4-(cyclopentylmethoxy)piperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043470
N-ethyl-N'-(2-ethyl-2-hydroxybutyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447112
N,N-dimethyl-2-[[[2-(oxolan-2-yl)morpholin-4-yl]-(prop-2-enylamino)methylidene]amino]acetamide
CID 110046227
2-[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 109449560
2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043015

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (CID 110043058) is N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)N1CCC(OCC2CCCCO2)CC1.I.
What is the InChIKey of N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is BVAYGSZHMLRKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3.HI/c1-4-10-20-19(21-14-18(24)22(2)3)23-11-8-16(9-12-23)26-15-17-7-5-6-13-25-17;/h4,16-17H,1,5-15H2,2-3H3,(H,20,21);1H.
What are the key properties of N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110043058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).