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

C21H40IN5O — CID 111919062

IUPACN-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C1CCCCC1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C21H39N5O.HI/c1-2-22-21(24-14-13-23-20(27)17-8-4-3-5-9-17)25-18-12-15-26(16-18)19-10-6-7-11-19;/h17-19H,2-16H2,1H3,(H,23,27)(H2,22,24,25);1H
InChIKeyJPYPDECKIZZQCS-UHFFFAOYSA-N
MW505.49 g/mol
LogP2.87
Rot. Bonds7

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

N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide (PubChem CID 111919062) has the molecular formula C21H40IN5O and a molecular weight of 505.49 g/mol. Its IUPAC name is N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
PubChem CID111919062
Molecular FormulaC21H40IN5O
Molecular Weight505.49 g/mol
Exact Mass505.23
IUPAC NameN-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C1CCCCC1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C21H39N5O.HI/c1-2-22-21(24-14-13-23-20(27)17-8-4-3-5-9-17)25-18-12-15-26(16-18)19-10-6-7-11-19;/h17-19H,2-16H2,1H3,(H,23,27)(H2,22,24,25);1H
InChIKeyJPYPDECKIZZQCS-UHFFFAOYSA-N
XLogP2.87
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111918757
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-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111918424
N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide
CID 111914806
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111919567
N-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111919002
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111919980
3-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111919058
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 110988228
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111919981
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111920186
tert-butyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111919742

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide (CID 111919062) is N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide is CCN/C(=N\CCNC(=O)C1CCCCC1)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The InChIKey is JPYPDECKIZZQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O.HI/c1-2-22-21(24-14-13-23-20(27)17-8-4-3-5-9-17)25-18-12-15-26(16-18)19-10-6-7-11-19;/h17-19H,2-16H2,1H3,(H,23,27)(H2,22,24,25);1H.
What are the key properties of N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide has a molecular weight of 505.49 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide is sourced from PubChem (CID 111919062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).