2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine

C24H36N4O4 — CID 111871839

IUPAC2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCCOc1ncccc1C/N=C(\NCCCOCCOC)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C24H36N4O4/c1-5-31-23-20(8-6-13-25-23)18-27-24(26-14-7-15-30-17-16-29-4)28-21-9-11-22(12-10-21)32-19(2)3/h6,8-13,19H,5,7,14-18H2,1-4H3,(H2,26,27,28)
InChIKeyYVZTXJAVSACWIQ-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.88
Rot. Bonds14

About 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine

2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111871839) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111871839
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC Name2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCCOc1ncccc1C/N=C(\NCCCOCCOC)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C24H36N4O4/c1-5-31-23-20(8-6-13-25-23)18-27-24(26-14-7-15-30-17-16-29-4)28-21-9-11-22(12-10-21)32-19(2)3/h6,8-13,19H,5,7,14-18H2,1-4H3,(H2,26,27,28)
InChIKeyYVZTXJAVSACWIQ-UHFFFAOYSA-N
XLogP3.88
TPSA86.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111871838
1-[3-(2-methoxyethoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111871790
1-[4-(2-methoxyethoxy)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871923
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872145
1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872125
1-[3-(2-methoxyethoxy)propyl]-2-[(3-methylthiophen-2-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871829
1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111869087
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406190
1-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111871872
1-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111872086
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872259
2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871859

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (CID 111871839) is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is CCOc1ncccc1C/N=C(\NCCCOCCOC)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is YVZTXJAVSACWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4/c1-5-31-23-20(8-6-13-25-23)18-27-24(26-14-7-15-30-17-16-29-4)28-21-9-11-22(12-10-21)32-19(2)3/h6,8-13,19H,5,7,14-18H2,1-4H3,(H2,26,27,28).
What are the key properties of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 444.58 g/mol, XLogP of 3.88, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111871839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).