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

C21H33Cl2N5O — CID 110050048

IUPAC2-[[(butan-2-ylamino)-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)NC1CCN(Cc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C21H33Cl2N5O/c1-5-15(2)25-21(24-13-20(29)27(3)4)26-19-6-8-28(9-7-19)14-16-10-17(22)12-18(23)11-16/h10-12,15,19H,5-9,13-14H2,1-4H3,(H2,24,25,26)
InChIKeyVIQJDSIYVAVMAB-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.38
Rot. Bonds7

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

2-[[(butan-2-ylamino)-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110050048) has the molecular formula C21H33Cl2N5O and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(butan-2-ylamino)-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110050048
Molecular FormulaC21H33Cl2N5O
Molecular Weight442.44 g/mol
Exact Mass441.21
IUPAC Name2-[[(butan-2-ylamino)-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)NC1CCN(Cc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C21H33Cl2N5O/c1-5-15(2)25-21(24-13-20(29)27(3)4)26-19-6-8-28(9-7-19)14-16-10-17(22)12-18(23)11-16/h10-12,15,19H,5-9,13-14H2,1-4H3,(H2,24,25,26)
InChIKeyVIQJDSIYVAVMAB-UHFFFAOYSA-N
XLogP3.38
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.38
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-[[[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110050040
2-[[(butan-2-ylamino)-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039276
2-[[[(1-benzylpiperidin-4-yl)amino]-(5-methylhexan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111203712
2-[[(butan-2-ylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115450
2-[[(butan-2-ylamino)-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042433
2-[[(butan-2-ylamino)-(cyclopent-3-en-1-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047238
2-[[(butan-2-ylamino)-[(1-cyclopentylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039430
2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038863
2-[[(butan-2-ylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545244
2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111180264
2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039236
2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038844

Frequently Asked Questions

What is the IUPAC name of 2-[[(butan-2-ylamino)-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(butan-2-ylamino)-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide (CID 110050048) is 2-[[(butan-2-ylamino)-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(butan-2-ylamino)-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(butan-2-ylamino)-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide is CCC(C)N/C(=N\CC(=O)N(C)C)NC1CCN(Cc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 2-[[(butan-2-ylamino)-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is VIQJDSIYVAVMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33Cl2N5O/c1-5-15(2)25-21(24-13-20(29)27(3)4)26-19-6-8-28(9-7-19)14-16-10-17(22)12-18(23)11-16/h10-12,15,19H,5-9,13-14H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-[[(butan-2-ylamino)-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(butan-2-ylamino)-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 442.44 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(butan-2-ylamino)-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110050048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).