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

C20H38IN5O — CID 111919002

IUPACN-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC1CCCCC1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C20H37N5O.HI/c1-2-21-20(22-14-19(26)23-16-8-4-3-5-9-16)24-17-12-13-25(15-17)18-10-6-7-11-18;/h16-18H,2-15H2,1H3,(H,23,26)(H2,21,22,24);1H
InChIKeyDEARNQKHOCUGAQ-UHFFFAOYSA-N
MW491.46 g/mol
LogP2.63
Rot. Bonds6

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

N-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111919002) has the molecular formula C20H38IN5O and a molecular weight of 491.46 g/mol. Its IUPAC name is N-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111919002
Molecular FormulaC20H38IN5O
Molecular Weight491.46 g/mol
Exact Mass491.21
IUPAC NameN-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC1CCCCC1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C20H37N5O.HI/c1-2-21-20(22-14-19(26)23-16-8-4-3-5-9-16)24-17-12-13-25(15-17)18-10-6-7-11-18;/h16-18H,2-15H2,1H3,(H,23,26)(H2,21,22,24);1H
InChIKeyDEARNQKHOCUGAQ-UHFFFAOYSA-N
XLogP2.63
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 52.63
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

1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111918424
2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 110992178
2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 110958738
N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111919062
3-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111919058
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111919018
ethyl 4-[[N'-[2-(cyclohexylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329714
N-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111909552
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111920186
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111919567
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111919980
N-cyclohexyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111919824

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (CID 111919002) is N-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC1CCCCC1)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of N-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is DEARNQKHOCUGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O.HI/c1-2-21-20(22-14-19(26)23-16-8-4-3-5-9-16)24-17-12-13-25(15-17)18-10-6-7-11-18;/h16-18H,2-15H2,1H3,(H,23,26)(H2,21,22,24);1H.
What are the key properties of N-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
N-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 491.46 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111919002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).