2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

C21H29N5O — CID 111276841

IUPAC2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1ccc(N2CCCC2)nc1
InChIInChI=1S/C21H29N5O/c1-17-5-8-19(9-6-17)27-14-11-23-21(22-2)25-16-18-7-10-20(24-15-18)26-12-3-4-13-26/h5-10,15H,3-4,11-14,16H2,1-2H3,(H2,22,23,25)
InChIKeySLXUSROHGDRBCW-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.73
Rot. Bonds7

About 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111276841) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
PubChem CID111276841
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1ccc(N2CCCC2)nc1
InChIInChI=1S/C21H29N5O/c1-17-5-8-19(9-6-17)27-14-11-23-21(22-2)25-16-18-7-10-20(24-15-18)26-12-3-4-13-26/h5-10,15H,3-4,11-14,16H2,1-2H3,(H2,22,23,25)
InChIKeySLXUSROHGDRBCW-UHFFFAOYSA-N
XLogP2.73
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.73
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

2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111277500
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277054
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973167
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111971862
2-methyl-1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004546
1,2-dimethyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 110914853
2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111135667
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111946126
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111004561
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111642958
1-(3-cyclopentylpropyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111946529
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111277730

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (CID 111276841) is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is C/N=C(\NCCOc1ccc(C)cc1)NCc1ccc(N2CCCC2)nc1.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is SLXUSROHGDRBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-17-5-8-19(9-6-17)27-14-11-23-21(22-2)25-16-18-7-10-20(24-15-18)26-12-3-4-13-26/h5-10,15H,3-4,11-14,16H2,1-2H3,(H2,22,23,25).
What are the key properties of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 367.50 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111276841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).