3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide

C21H35IN4O — CID 111725514

IUPAC3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)CC)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C21H34N4O.HI/c1-4-17(3)24-20(26)11-13-23-21(22-5-2)25-14-12-19(16-25)15-18-9-7-6-8-10-18;/h6-10,17,19H,4-5,11-16H2,1-3H3,(H,22,23)(H,24,26);1H
InChIKeyAWPDFPWEVHVBBC-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.44
Rot. Bonds8

About 3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide

3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide (PubChem CID 111725514) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is 3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide
PubChem CID111725514
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC Name3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)CC)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C21H34N4O.HI/c1-4-17(3)24-20(26)11-13-23-21(22-5-2)25-14-12-19(16-25)15-18-9-7-6-8-10-18;/h6-10,17,19H,4-5,11-16H2,1-3H3,(H,22,23)(H,24,26);1H
InChIKeyAWPDFPWEVHVBBC-UHFFFAOYSA-N
XLogP3.44
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.44
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

3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide
CID 111725515
N-butan-2-yl-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111734817
3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111526652
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111725560
N-butan-2-yl-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide
CID 109426535
3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232
N-[2-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111724549
4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111152663
3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725398
3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724928
3-benzyl-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725422

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide (CID 111725514) is 3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide is CCN/C(=N\CCC(=O)NC(C)CC)N1CCC(Cc2ccccc2)C1.I.
What is the InChIKey of 3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide?
The InChIKey is AWPDFPWEVHVBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-4-17(3)24-20(26)11-13-23-21(22-5-2)25-14-12-19(16-25)15-18-9-7-6-8-10-18;/h6-10,17,19H,4-5,11-16H2,1-3H3,(H,22,23)(H,24,26);1H.
What are the key properties of 3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide?
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 111725514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).