1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C21H34IN5 — CID 111208838

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCCC1=CCCCC1.I
InChIInChI=1S/C21H33N5.HI/c1-2-22-21(24-13-10-18-8-4-3-5-9-18)25-17-19-11-12-23-20(16-19)26-14-6-7-15-26;/h8,11-12,16H,2-7,9-10,13-15,17H2,1H3,(H2,22,24,25);1H
InChIKeyVHZFDYHBCIFENM-UHFFFAOYSA-N
MW483.44 g/mol
LogP4.25
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111208838) has the molecular formula C21H34IN5 and a molecular weight of 483.44 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111208838
Molecular FormulaC21H34IN5
Molecular Weight483.44 g/mol
Exact Mass483.19
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCCC1=CCCCC1.I
InChIInChI=1S/C21H33N5.HI/c1-2-22-21(24-13-10-18-8-4-3-5-9-18)25-17-19-11-12-23-20(16-19)26-14-6-7-15-26;/h8,11-12,16H,2-7,9-10,13-15,17H2,1H3,(H2,22,24,25);1H
InChIKeyVHZFDYHBCIFENM-UHFFFAOYSA-N
XLogP4.25
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 54.25
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': 'iodine', '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-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111209238
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111415651
1-ethyl-3-pentyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111128304
1-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193075
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111563747
1-ethyl-3-(2-methoxyethyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110942557
1-ethyl-3-(2-methoxyethyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110942566
1-tert-butyl-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110967147
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111766514
1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111209111
1-ethyl-3-(3-methylbutyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110979307
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111208928

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111208838) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is VHZFDYHBCIFENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5.HI/c1-2-22-21(24-13-10-18-8-4-3-5-9-18)25-17-19-11-12-23-20(16-19)26-14-6-7-15-26;/h8,11-12,16H,2-7,9-10,13-15,17H2,1H3,(H2,22,24,25);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 483.44 g/mol, XLogP of 4.25, 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-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111208838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).