1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

C21H33N5 — CID 111209238

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCCC1=CCCCC1
InChIInChI=1S/C21H33N5/c1-2-22-21(23-13-12-18-8-4-3-5-9-18)25-17-19-10-11-20(24-16-19)26-14-6-7-15-26/h8,10-11,16H,2-7,9,12-15,17H2,1H3,(H2,22,23,25)
InChIKeyQXZMPPMLTVWTMC-UHFFFAOYSA-N
MW355.53 g/mol
LogP3.63
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111209238) has the molecular formula C21H33N5 and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
PubChem CID111209238
Molecular FormulaC21H33N5
Molecular Weight355.53 g/mol
Exact Mass355.27
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCCC1=CCCCC1
InChIInChI=1S/C21H33N5/c1-2-22-21(23-13-12-18-8-4-3-5-9-18)25-17-19-10-11-20(24-16-19)26-14-6-7-15-26/h8,10-11,16H,2-7,9,12-15,17H2,1H3,(H2,22,23,25)
InChIKeyQXZMPPMLTVWTMC-UHFFFAOYSA-N
XLogP3.63
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.63
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111208838
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111209585
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111196985
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416884
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111531525
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111188291
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110964184
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111208928
1-ethyl-3-propan-2-yl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111127196
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111380292
1-ethyl-3-(2-phenylsulfanylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111373193

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (CID 111209238) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is QXZMPPMLTVWTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5/c1-2-22-21(23-13-12-18-8-4-3-5-9-18)25-17-19-10-11-20(24-16-19)26-14-6-7-15-26/h8,10-11,16H,2-7,9,12-15,17H2,1H3,(H2,22,23,25).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 355.53 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111209238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).