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

C19H30N5O3PS — CID 70562381

IUPAC1-[ethoxy(phenylmethoxy)phosphoryl]-2,3-dimethyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILESCCOP(=O)(OCc1ccccc1)N(CCSCc1nc[nH]c1C)/C(=N/C)NC
InChIInChI=1S/C19H30N5O3PS/c1-5-26-28(25,27-13-17-9-7-6-8-10-17)24(19(20-3)21-4)11-12-29-14-18-16(2)22-15-23-18/h6-10,15H,5,11-14H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyZEDIVBPVCBFLFN-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.82
Rot. Bonds11

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

1-[ethoxy(phenylmethoxy)phosphoryl]-2,3-dimethyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine (PubChem CID 70562381) has the molecular formula C19H30N5O3PS and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[ethoxy(phenylmethoxy)phosphoryl]-2,3-dimethyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-[ethoxy(phenylmethoxy)phosphoryl]-2,3-dimethyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
PubChem CID70562381
Molecular FormulaC19H30N5O3PS
Molecular Weight439.52 g/mol
Exact Mass439.18
IUPAC Name1-[ethoxy(phenylmethoxy)phosphoryl]-2,3-dimethyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
SMILESCCOP(=O)(OCc1ccccc1)N(CCSCc1nc[nH]c1C)/C(=N/C)NC
InChIInChI=1S/C19H30N5O3PS/c1-5-26-28(25,27-13-17-9-7-6-8-10-17)24(19(20-3)21-4)11-12-29-14-18-16(2)22-15-23-18/h6-10,15H,5,11-14H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyZEDIVBPVCBFLFN-UHFFFAOYSA-N
XLogP3.82
TPSA91.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.82
H-Bond Donors ≤ 52
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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Related Compounds

N-(N'-methylcarbamimidoyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-phenylmethoxyphosphonamidic acid
CID 57060151
ethoxy-N-methyl-N-[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]phosphonamidic acid
CID 70562189
5-methyl-4-(4-phenylbutylsulfanylmethyl)-1H-imidazole;hydrochloride
CID 3076439
[amino-[3-[(N'-carbamoylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]propyl-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]methylidene]urea
CID 57056702
6-ethoxy-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]pyridin-2-amine
CID 23312380
1-(2-methoxyphenyl)-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]thiourea
CID 17322119
1,2-dimethyl-1-[8-[(N'-methylcarbamimidoyl)-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]amino]octyl]guanidine
CID 57272056
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-3H-quinazolin-4-one
CID 135709418
4-[(4-chlorophenyl)methylsulfanylmethyl]-5-methyl-1H-imidazole chloride
CID 53347275
1-N-ethyl-1-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70542461
N'-(4-hydroxyphenyl)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]oxamide
CID 45492093
benzyl dihydrogen phosphate;ethoxyethane
CID 67119526

Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(phenylmethoxy)phosphoryl]-2,3-dimethyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of 1-[ethoxy(phenylmethoxy)phosphoryl]-2,3-dimethyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine (CID 70562381) is 1-[ethoxy(phenylmethoxy)phosphoryl]-2,3-dimethyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-[ethoxy(phenylmethoxy)phosphoryl]-2,3-dimethyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 1-[ethoxy(phenylmethoxy)phosphoryl]-2,3-dimethyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine is CCOP(=O)(OCc1ccccc1)N(CCSCc1nc[nH]c1C)/C(=N/C)NC.
What is the InChIKey of 1-[ethoxy(phenylmethoxy)phosphoryl]-2,3-dimethyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
The InChIKey is ZEDIVBPVCBFLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N5O3PS/c1-5-26-28(25,27-13-17-9-7-6-8-10-17)24(19(20-3)21-4)11-12-29-14-18-16(2)22-15-23-18/h6-10,15H,5,11-14H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 1-[ethoxy(phenylmethoxy)phosphoryl]-2,3-dimethyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine?
1-[ethoxy(phenylmethoxy)phosphoryl]-2,3-dimethyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine has a molecular weight of 439.52 g/mol, XLogP of 3.82, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(phenylmethoxy)phosphoryl]-2,3-dimethyl-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 70562381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).