N-benzyl-3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-methylpropanamide;hydroiodide

C21H35IN4O — CID 111154715

IUPACN-benzyl-3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(C)Cc1ccccc1)N1CC(C)CC(C)C1.I
InChIInChI=1S/C21H34N4O.HI/c1-5-22-21(25-14-17(2)13-18(3)15-25)23-12-11-20(26)24(4)16-19-9-7-6-8-10-19;/h6-10,17-18H,5,11-16H2,1-4H3,(H,22,23);1H
InChIKeyWJNDAXQOPBLRTI-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.60
Rot. Bonds6

About N-benzyl-3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-methylpropanamide;hydroiodide

N-benzyl-3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-methylpropanamide;hydroiodide (PubChem CID 111154715) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is N-benzyl-3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-methylpropanamide;hydroiodide
PubChem CID111154715
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC NameN-benzyl-3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(C)Cc1ccccc1)N1CC(C)CC(C)C1.I
InChIInChI=1S/C21H34N4O.HI/c1-5-22-21(25-14-17(2)13-18(3)15-25)23-12-11-20(26)24(4)16-19-9-7-6-8-10-19;/h6-10,17-18H,5,11-16H2,1-4H3,(H,22,23);1H
InChIKeyWJNDAXQOPBLRTI-UHFFFAOYSA-N
XLogP3.60
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-benzyl-3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methylpropanamide;hydroiodide
CID 111211586
N-benzyl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide
CID 109378413
N-benzyl-3-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide
CID 109435260
3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide
CID 111153753
N-benzyl-3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
CID 111018714
(3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550409
2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538827
N-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
CID 109498091
N'-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153894
N'-[3-[benzyl(methyl)amino]propyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956566
N-[4-[2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111154696
3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111154267

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-methylpropanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-methylpropanamide;hydroiodide (CID 111154715) is N-benzyl-3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-methylpropanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-methylpropanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-methylpropanamide;hydroiodide is CCN/C(=N\CCC(=O)N(C)Cc1ccccc1)N1CC(C)CC(C)C1.I.
What is the InChIKey of N-benzyl-3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-methylpropanamide;hydroiodide?
The InChIKey is WJNDAXQOPBLRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-5-22-21(25-14-17(2)13-18(3)15-25)23-12-11-20(26)24(4)16-19-9-7-6-8-10-19;/h6-10,17-18H,5,11-16H2,1-4H3,(H,22,23);1H.
What are the key properties of N-benzyl-3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-methylpropanamide;hydroiodide?
N-benzyl-3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-methylpropanamide;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 111154715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).