2-[[[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide

C19H29Cl2N5O — CID 110050040

IUPAC2-[[[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\CC(=O)N(C)C)NC1CCN(Cc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C19H29Cl2N5O/c1-4-22-19(23-12-18(27)25(2)3)24-17-5-7-26(8-6-17)13-14-9-15(20)11-16(21)10-14/h9-11,17H,4-8,12-13H2,1-3H3,(H2,22,23,24)
InChIKeyLMVFCKHETJKAMD-UHFFFAOYSA-N
MW414.38 g/mol
LogP2.60
Rot. Bonds6

About 2-[[[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110050040) has the molecular formula C19H29Cl2N5O and a molecular weight of 414.38 g/mol. Its IUPAC name is 2-[[[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110050040
Molecular FormulaC19H29Cl2N5O
Molecular Weight414.38 g/mol
Exact Mass413.17
IUPAC Name2-[[[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\CC(=O)N(C)C)NC1CCN(Cc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C19H29Cl2N5O/c1-4-22-19(23-12-18(27)25(2)3)24-17-5-7-26(8-6-17)13-14-9-15(20)11-16(21)10-14/h9-11,17H,4-8,12-13H2,1-3H3,(H2,22,23,24)
InChIKeyLMVFCKHETJKAMD-UHFFFAOYSA-N
XLogP2.60
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(butan-2-ylamino)-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110050048
2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038844
2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038863
2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111180264
2-[[ethylamino-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039143
2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111495509
2-[[ethylamino-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042410
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]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365778
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364088
2-[[[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039985
N-[2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111989677

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110050040) is 2-[[[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide is CCN/C(=N\CC(=O)N(C)C)NC1CCN(Cc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 2-[[[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is LMVFCKHETJKAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29Cl2N5O/c1-4-22-19(23-12-18(27)25(2)3)24-17-5-7-26(8-6-17)13-14-9-15(20)11-16(21)10-14/h9-11,17H,4-8,12-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 414.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110050040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).