2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide

C21H34ClN5OS — CID 111763983

IUPAC2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCN1CCC(N/C(=N/CC(=O)N(C)C)NCCSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H34ClN5OS/c1-4-12-27-13-9-18(10-14-27)25-21(24-16-20(28)26(2)3)23-11-15-29-19-7-5-17(22)6-8-19/h5-8,18H,4,9-16H2,1-3H3,(H2,23,24,25)
InChIKeyPXQVUIYJTOUHEG-UHFFFAOYSA-N
MW440.06 g/mol
LogP2.93
Rot. Bonds9

About 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide

2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111763983) has the molecular formula C21H34ClN5OS and a molecular weight of 440.06 g/mol. Its IUPAC name is 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111763983
Molecular FormulaC21H34ClN5OS
Molecular Weight440.06 g/mol
Exact Mass439.22
IUPAC Name2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCN1CCC(N/C(=N/CC(=O)N(C)C)NCCSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H34ClN5OS/c1-4-12-27-13-9-18(10-14-27)25-21(24-16-20(28)26(2)3)23-11-15-29-19-7-5-17(22)6-8-19/h5-8,18H,4,9-16H2,1-3H3,(H2,23,24,25)
InChIKeyPXQVUIYJTOUHEG-UHFFFAOYSA-N
XLogP2.93
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.06
LogP ≤ 52.93
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[[[(1-butylpiperidin-4-yl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040482
2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038863
2-[[[[1-(3-methoxypropyl)piperidin-4-yl]amino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040745
2-[[butylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111019180
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111363877
methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110040424
2-[[[[1-(2-methoxyethyl)piperidin-4-yl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110040197
2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049692
2-[[[(1-butylpiperidin-4-yl)amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110040497
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842810
2-[[(2-methoxyethylamino)-[[1-(2-methoxyethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110040203
2-[[[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039985

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide (CID 111763983) is 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide is CCCN1CCC(N/C(=N/CC(=O)N(C)C)NCCSc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is PXQVUIYJTOUHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5OS/c1-4-12-27-13-9-18(10-14-27)25-21(24-16-20(28)26(2)3)23-11-15-29-19-7-5-17(22)6-8-19/h5-8,18H,4,9-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 440.06 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111763983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).