2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide

C20H32ClN5OS — CID 110038863

IUPAC2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCSCCN/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H32ClN5OS/c1-25(2)19(27)14-23-20(22-10-13-28-3)24-18-8-11-26(12-9-18)15-16-4-6-17(21)7-5-16/h4-7,18H,8-15H2,1-3H3,(H2,22,23,24)
InChIKeyGVZQXEVDQSIKGO-UHFFFAOYSA-N
MW426.03 g/mol
LogP2.29
Rot. Bonds8

About 2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110038863) has the molecular formula C20H32ClN5OS and a molecular weight of 426.03 g/mol. Its IUPAC name is 2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110038863
Molecular FormulaC20H32ClN5OS
Molecular Weight426.03 g/mol
Exact Mass425.20
IUPAC Name2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCSCCN/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H32ClN5OS/c1-25(2)19(27)14-23-20(22-10-13-28-3)24-18-8-11-26(12-9-18)15-16-4-6-17(21)7-5-16/h4-7,18H,8-15H2,1-3H3,(H2,22,23,24)
InChIKeyGVZQXEVDQSIKGO-UHFFFAOYSA-N
XLogP2.29
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.03
LogP ≤ 52.29
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-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039985
2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038844
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111763983
2-[[[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110050040
2-[[[(1-cyclopropylpiperidin-4-yl)amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038930
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111229560
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(2,6-dimethylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110048162
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 111907240
2-[[[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039981
2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111180264
2-[[(butan-2-ylamino)-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110050048
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364088

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110038863) is 2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide is CSCCN/C(=N\CC(=O)N(C)C)NC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is GVZQXEVDQSIKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5OS/c1-25(2)19(27)14-23-20(22-10-13-28-3)24-18-8-11-26(12-9-18)15-16-4-6-17(21)7-5-16/h4-7,18H,8-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 426.03 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110038863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).