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

C18H36IN5O — CID 111919058

IUPAC3-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)C)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C18H35N5O.HI/c1-4-19-18(20-11-9-17(24)21-14(2)3)22-15-10-12-23(13-15)16-7-5-6-8-16;/h14-16H,4-13H2,1-3H3,(H,21,24)(H2,19,20,22);1H
InChIKeyBWFMMSONPGIWRO-UHFFFAOYSA-N
MW465.42 g/mol
LogP2.09
Rot. Bonds7

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

3-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 111919058) has the molecular formula C18H36IN5O and a molecular weight of 465.42 g/mol. Its IUPAC name is 3-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID111919058
Molecular FormulaC18H36IN5O
Molecular Weight465.42 g/mol
Exact Mass465.20
IUPAC Name3-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)C)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C18H35N5O.HI/c1-4-19-18(20-11-9-17(24)21-14(2)3)22-15-10-12-23(13-15)16-7-5-6-8-16;/h14-16H,4-13H2,1-3H3,(H,21,24)(H2,19,20,22);1H
InChIKeyBWFMMSONPGIWRO-UHFFFAOYSA-N
XLogP2.09
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 52.09
H-Bond Donors ≤ 53
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-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110992518
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111919018
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111920186
N-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111919002
ethyl 4-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328441
2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide
CID 119150643
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111919980
N-butan-2-yl-3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 110959166
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111919567
N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111919062
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111919768
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111919981

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 111919058) is 3-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide is CCN/C(=N\CCC(=O)NC(C)C)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of 3-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is BWFMMSONPGIWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O.HI/c1-4-19-18(20-11-9-17(24)21-14(2)3)22-15-10-12-23(13-15)16-7-5-6-8-16;/h14-16H,4-13H2,1-3H3,(H,21,24)(H2,19,20,22);1H.
What are the key properties of 3-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 465.42 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 111919058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).