2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H28ClIN4OS — CID 110048640

IUPAC2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N1CCC(Sc2ccc(Cl)cc2)CC1.I
InChIInChI=1S/C19H27ClN4OS.HI/c1-4-11-21-19(22-14-18(25)23(2)3)24-12-9-17(10-13-24)26-16-7-5-15(20)6-8-16;/h4-8,17H,1,9-14H2,2-3H3,(H,21,22);1H
InChIKeyJRJLZECCXGOWCX-UHFFFAOYSA-N
MW522.88 g/mol
LogP3.73
Rot. Bonds6

About 2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110048640) has the molecular formula C19H28ClIN4OS and a molecular weight of 522.88 g/mol. Its IUPAC name is 2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110048640
Molecular FormulaC19H28ClIN4OS
Molecular Weight522.88 g/mol
Exact Mass522.07
IUPAC Name2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N1CCC(Sc2ccc(Cl)cc2)CC1.I
InChIInChI=1S/C19H27ClN4OS.HI/c1-4-11-21-19(22-14-18(25)23(2)3)24-12-9-17(10-13-24)26-16-7-5-15(20)6-8-16;/h4-8,17H,1,9-14H2,2-3H3,(H,21,22);1H
InChIKeyJRJLZECCXGOWCX-UHFFFAOYSA-N
XLogP3.73
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.88
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048634
ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162997
2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043015
2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111166625
N,N-dimethyl-2-[[(prop-2-enylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide
CID 110041878
N,N-dimethyl-2-[[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111373840
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-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044500
N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 110043058
2-[[(5,7-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048241
2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111325611
2-[[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044188

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110048640) is 2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)N1CCC(Sc2ccc(Cl)cc2)CC1.I.
What is the InChIKey of 2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is JRJLZECCXGOWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4OS.HI/c1-4-11-21-19(22-14-18(25)23(2)3)24-12-9-17(10-13-24)26-16-7-5-15(20)6-8-16;/h4-8,17H,1,9-14H2,2-3H3,(H,21,22);1H.
What are the key properties of 2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 522.88 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110048640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).