2-[(4-cyanophenyl)methyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine

C20H29N5 — CID 111919943

IUPAC2-[(4-cyanophenyl)methyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C20H29N5/c1-2-22-20(23-14-17-9-7-16(13-21)8-10-17)24-18-11-12-25(15-18)19-5-3-4-6-19/h7-10,18-19H,2-6,11-12,14-15H2,1H3,(H2,22,23,24)
InChIKeyDFSIBRSNLKGMFO-UHFFFAOYSA-N
MW339.49 g/mol
LogP2.63
Rot. Bonds5

About 2-[(4-cyanophenyl)methyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine

2-[(4-cyanophenyl)methyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine (PubChem CID 111919943) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
PubChem CID111919943
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC Name2-[(4-cyanophenyl)methyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C20H29N5/c1-2-22-20(23-14-17-9-7-16(13-21)8-10-17)24-18-11-12-25(15-18)19-5-3-4-6-19/h7-10,18-19H,2-6,11-12,14-15H2,1H3,(H2,22,23,24)
InChIKeyDFSIBRSNLKGMFO-UHFFFAOYSA-N
XLogP2.63
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 52.63
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'}

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Related Compounds

1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111918747
2-benzyl-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111918453
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111918998
methyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111918726
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111919787
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111984266
2-[(5-cyano-2-fluorophenyl)methyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
CID 111992523
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111919723
1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine
CID 111919963
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111919550
2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
CID 111925589
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111995174

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine (CID 111919943) is 2-[(4-cyanophenyl)methyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine is CCN/C(=N\Cc1ccc(C#N)cc1)NC1CCN(C2CCCC2)C1.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine?
The InChIKey is DFSIBRSNLKGMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5/c1-2-22-20(23-14-17-9-7-16(13-21)8-10-17)24-18-11-12-25(15-18)19-5-3-4-6-19/h7-10,18-19H,2-6,11-12,14-15H2,1H3,(H2,22,23,24).
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine?
2-[(4-cyanophenyl)methyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine has a molecular weight of 339.49 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine is sourced from PubChem (CID 111919943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).