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

C22H35N5O — CID 110041432

IUPAC2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCN/C(=N\CC(=O)N(C)C)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H35N5O/c1-4-12-23-22(24-15-21(28)26(2)3)25-18-13-19-10-11-20(14-18)27(19)16-17-8-6-5-7-9-17/h5-9,18-20H,4,10-16H2,1-3H3,(H2,23,24,25)
InChIKeyLFNHNCFINGVYKA-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.22
Rot. Bonds7

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

2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110041432) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110041432
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCN/C(=N\CC(=O)N(C)C)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H35N5O/c1-4-12-23-22(24-15-21(28)26(2)3)25-18-13-19-10-11-20(14-18)27(19)16-17-8-6-5-7-9-17/h5-9,18-20H,4,10-16H2,1-3H3,(H2,23,24,25)
InChIKeyLFNHNCFINGVYKA-UHFFFAOYSA-N
XLogP2.22
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.22
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]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041418
2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110041413
2-[[[(1-cyclopropylpiperidin-4-yl)amino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038895
N,N-dimethyl-2-[[[(1-phenylpyrrolidin-3-yl)amino]-(propylamino)methylidene]amino]acetamide
CID 110040251
N,N-dimethyl-2-[[[(1-phenylpyrrolidin-3-yl)amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110040250
2-[[(cyclohexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111134761
N,N-dimethyl-2-[[[[4-(4-methylpiperidin-1-yl)cyclohexyl]amino]-(2-phenylethylamino)methylidene]amino]acetamide
CID 110048919
N,N-dimethyl-2-[[propylamino-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110039147
N,N-dimethyl-2-[[(2-phenylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110047505
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine
CID 110055948
N,N-dimethyl-2-[[[(3-methylcyclohexyl)amino]-(2-phenylethylamino)methylidene]amino]acetamide
CID 110039543
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(2,6-dimethylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110048162

Frequently Asked Questions

What is the IUPAC name of 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110041432) is 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide is CCCN/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]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is LFNHNCFINGVYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-4-12-23-22(24-15-21(28)26(2)3)25-18-13-19-10-11-20(14-18)27(19)16-17-8-6-5-7-9-17/h5-9,18-20H,4,10-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 385.56 g/mol, XLogP of 2.22, 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]-(propylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110041432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).