2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide

C23H37N5O — CID 110041418

IUPAC2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(C)CN/C(=N\CC(=O)N(C)C)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H37N5O/c1-17(2)14-24-23(25-15-22(29)27(3)4)26-19-12-20-10-11-21(13-19)28(20)16-18-8-6-5-7-9-18/h5-9,17,19-21H,10-16H2,1-4H3,(H2,24,25,26)
InChIKeyXREKHWXKWOEJSK-UHFFFAOYSA-N
MW399.58 g/mol
LogP2.46
Rot. Bonds7

About 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110041418) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110041418
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC Name2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCC(C)CN/C(=N\CC(=O)N(C)C)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H37N5O/c1-17(2)14-24-23(25-15-22(29)27(3)4)26-19-12-20-10-11-21(13-19)28(20)16-18-8-6-5-7-9-18/h5-9,17,19-21H,10-16H2,1-4H3,(H2,24,25,26)
InChIKeyXREKHWXKWOEJSK-UHFFFAOYSA-N
XLogP2.46
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.46
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-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041432
2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041413
2-[[[(1-benzylpiperidin-4-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111180264
1-[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylpropyl)thiourea
CID 7402504
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(4-methylphenyl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111621583
2-[[(cyclopent-3-en-1-ylamino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 91648163
2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041328
2-[[[(1-cyclopropylpiperidin-4-yl)amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038895
2-[[[[1-(4-chlorophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049680
2-[[[(1-benzylpiperidin-4-yl)amino]-(5-methylhexan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111203712
N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(2-methylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 110048914
N,N-dimethyl-2-[[[(3-methylcyclohexyl)amino]-(2-methylpropylamino)methylidene]amino]acetamide
CID 110039537

Frequently Asked Questions

What is the IUPAC name of 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110041418) is 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide is CC(C)CN/C(=N\CC(=O)N(C)C)NC1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is XREKHWXKWOEJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O/c1-17(2)14-24-23(25-15-22(29)27(3)4)26-19-12-20-10-11-21(13-19)28(20)16-18-8-6-5-7-9-18/h5-9,17,19-21H,10-16H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 399.58 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110041418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).