N-butan-2-yl-3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanamide;hydroiodide

C16H33IN4O — CID 111740081

IUPACN-butan-2-yl-3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)CC)N1CCC(C)(C)C1.I
InChIInChI=1S/C16H32N4O.HI/c1-6-13(3)19-14(21)8-10-18-15(17-7-2)20-11-9-16(4,5)12-20;/h13H,6-12H2,1-5H3,(H,17,18)(H,19,21);1H
InChIKeyZATQBDUXDLYDEV-UHFFFAOYSA-N
MW424.37 g/mol
LogP2.61
Rot. Bonds6

About N-butan-2-yl-3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanamide;hydroiodide

N-butan-2-yl-3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanamide;hydroiodide (PubChem CID 111740081) has the molecular formula C16H33IN4O and a molecular weight of 424.37 g/mol. Its IUPAC name is N-butan-2-yl-3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanamide;hydroiodide
PubChem CID111740081
Molecular FormulaC16H33IN4O
Molecular Weight424.37 g/mol
Exact Mass424.17
IUPAC NameN-butan-2-yl-3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)CC)N1CCC(C)(C)C1.I
InChIInChI=1S/C16H32N4O.HI/c1-6-13(3)19-14(21)8-10-18-15(17-7-2)20-11-9-16(4,5)12-20;/h13H,6-12H2,1-5H3,(H,17,18)(H,19,21);1H
InChIKeyZATQBDUXDLYDEV-UHFFFAOYSA-N
XLogP2.61
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 52.61
H-Bond Donors ≤ 52
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

methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111739881
3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109489680
N-ethyl-N'-(2-methoxyethyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739561
3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 109489681
methyl 1-[N'-[3-(butan-2-ylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252801
methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111738108
N-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111734817
N'-[2-(diethylamino)ethyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111740404
N-ethyl-3,3-dimethyl-N'-(2-sulfamoylethyl)pyrrolidine-1-carboximidamide
CID 111740084
N-ethyl-3,3-dimethyl-N'-(2-piperidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740359
N'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740191
N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738961

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanamide;hydroiodide (CID 111740081) is N-butan-2-yl-3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)NC(C)CC)N1CCC(C)(C)C1.I.
What is the InChIKey of N-butan-2-yl-3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanamide;hydroiodide?
The InChIKey is ZATQBDUXDLYDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O.HI/c1-6-13(3)19-14(21)8-10-18-15(17-7-2)20-11-9-16(4,5)12-20;/h13H,6-12H2,1-5H3,(H,17,18)(H,19,21);1H.
What are the key properties of N-butan-2-yl-3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanamide;hydroiodide?
N-butan-2-yl-3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanamide;hydroiodide has a molecular weight of 424.37 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 111740081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).