2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C27H38IN5O — CID 110041413

IUPAC2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(N/C(=N\CC(=O)N(C)C)NC1CC2CCC(C1)N2Cc1ccccc1)c1ccccc1.I
InChIInChI=1S/C27H37N5O.HI/c1-20(22-12-8-5-9-13-22)29-27(28-18-26(33)31(2)3)30-23-16-24-14-15-25(17-23)32(24)19-21-10-6-4-7-11-21;/h4-13,20,23-25H,14-19H2,1-3H3,(H2,28,29,30);1H
InChIKeyXBFFOQXBDHFISA-UHFFFAOYSA-N
MW575.54 g/mol
LogP4.18
Rot. Bonds7

About 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110041413) has the molecular formula C27H38IN5O and a molecular weight of 575.54 g/mol. Its IUPAC name is 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110041413
Molecular FormulaC27H38IN5O
Molecular Weight575.54 g/mol
Exact Mass575.21
IUPAC Name2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(N/C(=N\CC(=O)N(C)C)NC1CC2CCC(C1)N2Cc1ccccc1)c1ccccc1.I
InChIInChI=1S/C27H37N5O.HI/c1-20(22-12-8-5-9-13-22)29-27(28-18-26(33)31(2)3)30-23-16-24-14-15-25(17-23)32(24)19-21-10-6-4-7-11-21;/h4-13,20,23-25H,14-19H2,1-3H3,(H2,28,29,30);1H
InChIKeyXBFFOQXBDHFISA-UHFFFAOYSA-N
XLogP4.18
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.54
LogP ≤ 54.18
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'}, {'alert_name': 'iodine', '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]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041432
2-[[[(1-cyclopropylpiperidin-4-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038875
2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039236
N,N-dimethyl-2-[[(1-phenylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
CID 110038944
N,N-dimethyl-2-[[[(3-methylsulfanylcyclohexyl)amino]-(1-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110041791
N,N-dimethyl-2-[[(1-phenylethylamino)-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 110042381
N,N-dimethyl-2-[[(1-phenylethylamino)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methylidene]amino]acetamide
CID 110040982
N,N-dimethyl-2-[[(1-phenylethylamino)-[(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110041117
N,N-dimethyl-2-[[(1-phenylethylamino)-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110048990
2-[[[(1-benzylpiperidin-4-yl)amino]-(5-methylhexan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111203712
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111492402

Frequently Asked Questions

What is the IUPAC name of 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110041413) is 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC(N/C(=N\CC(=O)N(C)C)NC1CC2CCC(C1)N2Cc1ccccc1)c1ccccc1.I.
What is the InChIKey of 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is XBFFOQXBDHFISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O.HI/c1-20(22-12-8-5-9-13-22)29-27(28-18-26(33)31(2)3)30-23-16-24-14-15-25(17-23)32(24)19-21-10-6-4-7-11-21;/h4-13,20,23-25H,14-19H2,1-3H3,(H2,28,29,30);1H.
What are the key properties of 2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 575.54 g/mol, XLogP of 4.18, 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]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110041413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).