3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide

C23H32IN5O — CID 111725560

IUPAC3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(C)cn1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C23H31N5O.HI/c1-3-24-23(25-13-11-22(29)27-21-10-9-18(2)16-26-21)28-14-12-20(17-28)15-19-7-5-4-6-8-19;/h4-10,16,20H,3,11-15,17H2,1-2H3,(H,24,25)(H,26,27,29);1H
InChIKeyOBFXJQSWLBMXPU-UHFFFAOYSA-N
MW521.45 g/mol
LogP3.87
Rot. Bonds7

About 3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111725560) has the molecular formula C23H32IN5O and a molecular weight of 521.45 g/mol. Its IUPAC name is 3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
PubChem CID111725560
Molecular FormulaC23H32IN5O
Molecular Weight521.45 g/mol
Exact Mass521.17
IUPAC Name3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(C)cn1)N1CCC(Cc2ccccc2)C1.I
InChIInChI=1S/C23H31N5O.HI/c1-3-24-23(25-13-11-22(29)27-21-10-9-18(2)16-26-21)28-14-12-20(17-28)15-19-7-5-4-6-8-19;/h4-10,16,20H,3,11-15,17H2,1-2H3,(H,24,25)(H,26,27,29);1H
InChIKeyOBFXJQSWLBMXPU-UHFFFAOYSA-N
XLogP3.87
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.45
LogP ≤ 53.87
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

3-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111748218
3-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111145575
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 111725514
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide
CID 111725515
3-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111732167
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
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
3-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111242526
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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The IUPAC name of 3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111725560) is 3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is CCN/C(=N\CCC(=O)Nc1ccc(C)cn1)N1CCC(Cc2ccccc2)C1.I.
What is the InChIKey of 3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
The InChIKey is OBFXJQSWLBMXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.HI/c1-3-24-23(25-13-11-22(29)27-21-10-9-18(2)16-26-21)28-14-12-20(17-28)15-19-7-5-4-6-8-19;/h4-10,16,20H,3,11-15,17H2,1-2H3,(H,24,25)(H,26,27,29);1H.
What are the key properties of 3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide?
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111725560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).