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

C19H30ClIN4OS — CID 110048634

IUPAC2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)N1CCC(Sc2ccc(Cl)cc2)CC1.I
InChIInChI=1S/C19H29ClN4OS.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;/h5-8,17H,4,9-14H2,1-3H3,(H,21,22);1H
InChIKeyINLZTIWDKGISGM-UHFFFAOYSA-N
MW524.90 g/mol
LogP3.96
Rot. Bonds6

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

2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110048634) has the molecular formula C19H30ClIN4OS and a molecular weight of 524.90 g/mol. Its IUPAC name is 2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110048634
Molecular FormulaC19H30ClIN4OS
Molecular Weight524.90 g/mol
Exact Mass524.09
IUPAC Name2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)N1CCC(Sc2ccc(Cl)cc2)CC1.I
InChIInChI=1S/C19H29ClN4OS.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;/h5-8,17H,4,9-14H2,1-3H3,(H,21,22);1H
InChIKeyINLZTIWDKGISGM-UHFFFAOYSA-N
XLogP3.96
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.90
LogP ≤ 53.96
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'}

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Related Compounds

2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048640
2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111325611
2-[[(4-benzylpiperazin-1-yl)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111493284
2-[[[4-(cyclopentylmethoxy)piperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043470
N,N-dimethyl-2-[[[4-(morpholine-4-carbonyl)piperidin-1-yl]-(propylamino)methylidene]amino]acetamide
CID 110038045
2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043005
N,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110038630
methyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252150
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 110037556
N,N-dimethyl-2-[[propylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]acetamide
CID 110037519
2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049692
2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049425

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110048634) is 2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCN/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]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is INLZTIWDKGISGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4OS.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;/h5-8,17H,4,9-14H2,1-3H3,(H,21,22);1H.
What are the key properties of 2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[4-(4-chlorophenyl)sulfanylpiperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 524.90 g/mol, XLogP of 3.96, 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]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110048634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).