1-[ethoxy(phenylmethoxy)phosphoryl]-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine

C18H28N5O3PS — CID 15595242

IUPAC1-[ethoxy(phenylmethoxy)phosphoryl]-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILESCCOP(=O)(N/C(=N/C)NCCSCc1nc[nH]c1C)OCc1ccccc1
InChIInChI=1S/C18H28N5O3PS/c1-4-25-27(24,26-12-16-8-6-5-7-9-16)23-18(19-3)20-10-11-28-13-17-15(2)21-14-22-17/h5-9,14H,4,10-13H2,1-3H3,(H,21,22)(H2,19,20,23,24)
InChIKeyIJAFVPRHOZAABI-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.48
Rot. Bonds11

About 1-[ethoxy(phenylmethoxy)phosphoryl]-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine

1-[ethoxy(phenylmethoxy)phosphoryl]-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine (PubChem CID 15595242) has the molecular formula C18H28N5O3PS and a molecular weight of 425.50 g/mol. Its IUPAC name is 1-[ethoxy(phenylmethoxy)phosphoryl]-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-[ethoxy(phenylmethoxy)phosphoryl]-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
PubChem CID15595242
Molecular FormulaC18H28N5O3PS
Molecular Weight425.50 g/mol
Exact Mass425.17
IUPAC Name1-[ethoxy(phenylmethoxy)phosphoryl]-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILESCCOP(=O)(N/C(=N/C)NCCSCc1nc[nH]c1C)OCc1ccccc1
InChIInChI=1S/C18H28N5O3PS/c1-4-25-27(24,26-12-16-8-6-5-7-9-16)23-18(19-3)20-10-11-28-13-17-15(2)21-14-22-17/h5-9,14H,4,10-13H2,1-3H3,(H,21,22)(H2,19,20,23,24)
InChIKeyIJAFVPRHOZAABI-UHFFFAOYSA-N
XLogP3.48
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(phenylmethoxy)phosphoryl]-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of 1-[ethoxy(phenylmethoxy)phosphoryl]-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine (CID 15595242) is 1-[ethoxy(phenylmethoxy)phosphoryl]-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-[ethoxy(phenylmethoxy)phosphoryl]-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 1-[ethoxy(phenylmethoxy)phosphoryl]-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine is CCOP(=O)(N/C(=N/C)NCCSCc1nc[nH]c1C)OCc1ccccc1.
What is the InChIKey of 1-[ethoxy(phenylmethoxy)phosphoryl]-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The InChIKey is IJAFVPRHOZAABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N5O3PS/c1-4-25-27(24,26-12-16-8-6-5-7-9-16)23-18(19-3)20-10-11-28-13-17-15(2)21-14-22-17/h5-9,14H,4,10-13H2,1-3H3,(H,21,22)(H2,19,20,23,24).
What are the key properties of 1-[ethoxy(phenylmethoxy)phosphoryl]-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
1-[ethoxy(phenylmethoxy)phosphoryl]-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine has a molecular weight of 425.50 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(phenylmethoxy)phosphoryl]-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 15595242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).