1-[2-(diethylamino)-2-phenylethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine

C23H35N5O2 — CID 111010725

IUPAC1-[2-(diethylamino)-2-phenylethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N\C)NCc1ccc(OCCOC)nc1)c1ccccc1
InChIInChI=1S/C23H35N5O2/c1-5-28(6-2)21(20-10-8-7-9-11-20)18-27-23(24-3)26-17-19-12-13-22(25-16-19)30-15-14-29-4/h7-13,16,21H,5-6,14-15,17-18H2,1-4H3,(H2,24,26,27)
InChIKeyKCPVUJBJEQWEHT-UHFFFAOYSA-N
MW413.57 g/mol
LogP2.85
Rot. Bonds12

About 1-[2-(diethylamino)-2-phenylethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine

1-[2-(diethylamino)-2-phenylethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine (PubChem CID 111010725) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
PubChem CID111010725
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N\C)NCc1ccc(OCCOC)nc1)c1ccccc1
InChIInChI=1S/C23H35N5O2/c1-5-28(6-2)21(20-10-8-7-9-11-20)18-27-23(24-3)26-17-19-12-13-22(25-16-19)30-15-14-29-4/h7-13,16,21H,5-6,14-15,17-18H2,1-4H3,(H2,24,26,27)
InChIKeyKCPVUJBJEQWEHT-UHFFFAOYSA-N
XLogP2.85
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005075
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968500
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109408289
1-[(2-chlorophenyl)methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111175423
1-hexyl-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111161926
1-[2-(diethylamino)-2-phenylethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
CID 111011253
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191122
1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111010934
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340047
1-[2-(2-fluorophenyl)ethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111362304
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111010947
1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111010736

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine (CID 111010725) is 1-[2-(diethylamino)-2-phenylethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine is CCN(CC)C(CN/C(=N\C)NCc1ccc(OCCOC)nc1)c1ccccc1.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is KCPVUJBJEQWEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-5-28(6-2)21(20-10-8-7-9-11-20)18-27-23(24-3)26-17-19-12-13-22(25-16-19)30-15-14-29-4/h7-13,16,21H,5-6,14-15,17-18H2,1-4H3,(H2,24,26,27).
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine?
1-[2-(diethylamino)-2-phenylethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 413.57 g/mol, XLogP of 2.85, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-phenylethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111010725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).