1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine

C21H35N5O — CID 111575715

IUPAC1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C21H35N5O/c1-22-21(24-12-15-27-19-8-4-2-3-5-9-19)25-17-18-10-11-23-20(16-18)26-13-6-7-14-26/h10-11,16,19H,2-9,12-15,17H2,1H3,(H2,22,24,25)
InChIKeyJRTIMZQHRIVSMJ-UHFFFAOYSA-N
MW373.55 g/mol
LogP3.09
Rot. Bonds7

About 1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine

1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111575715) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111575715
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C21H35N5O/c1-22-21(24-12-15-27-19-8-4-2-3-5-9-19)25-17-18-10-11-23-20(16-18)26-13-6-7-14-26/h10-11,16,19H,2-9,12-15,17H2,1H3,(H2,22,24,25)
InChIKeyJRTIMZQHRIVSMJ-UHFFFAOYSA-N
XLogP3.09
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-(3-ethoxypropyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111225129
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111400439
1-(3-ethoxypropyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111225128
1-cyclohexyl-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110959200
1-butyl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111150623
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111761883
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471543
1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111576289
2-methyl-1-[(4-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111245535
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111568152
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762016
2-methyl-1-(2-phenylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111134998

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111575715) is 1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is C/N=C(/NCCOC1CCCCCC1)NCc1ccnc(N2CCCC2)c1.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is JRTIMZQHRIVSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-22-21(24-12-15-27-19-8-4-2-3-5-9-19)25-17-18-10-11-23-20(16-18)26-13-6-7-14-26/h10-11,16,19H,2-9,12-15,17H2,1H3,(H2,22,24,25).
What are the key properties of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 373.55 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111575715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).