2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine

C21H30N4O — CID 111840125

IUPAC2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCCc1ccc(C)nc1
InChIInChI=1S/C21H30N4O/c1-17-10-11-19(16-25-17)12-14-24-21(22-3)23-13-7-15-26-18(2)20-8-5-4-6-9-20/h4-6,8-11,16,18H,7,12-15H2,1-3H3,(H2,22,23,24)
InChIKeySPCXRZZXVLVCFF-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.27
Rot. Bonds9

About 2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine

2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111840125) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111840125
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCCc1ccc(C)nc1
InChIInChI=1S/C21H30N4O/c1-17-10-11-19(16-25-17)12-14-24-21(22-3)23-13-7-15-26-18(2)20-8-5-4-6-9-20/h4-6,8-11,16,18H,7,12-15H2,1-3H3,(H2,22,23,24)
InChIKeySPCXRZZXVLVCFF-UHFFFAOYSA-N
XLogP3.27
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(6-methyl-3-pyridinyl)ethyl]-3-(2-phenylethyl)guanidine
CID 111834921
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111840085
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111797870
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403404
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111002571
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111400411
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111353387
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403066
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 75369597

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111840125) is 2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine is C/N=C(\NCCCOC(C)c1ccccc1)NCCc1ccc(C)nc1.
What is the InChIKey of 2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is SPCXRZZXVLVCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-17-10-11-19(16-25-17)12-14-24-21(22-3)23-13-7-15-26-18(2)20-8-5-4-6-9-20/h4-6,8-11,16,18H,7,12-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 354.50 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111840125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).