2-[2-[[5-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine

C23H29N7O3 — CID 11951384

IUPAC2-[2-[[5-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCCc1ccc(Cn2c(=O)nc(NCCN=C(N)N)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C23H29N7O3/c1-3-16-4-6-17(7-5-16)15-30-22(31)28-21(27-13-12-26-20(24)25)29(23(30)32)14-18-8-10-19(33-2)11-9-18/h4-11H,3,12-15H2,1-2H3,(H4,24,25,26)(H,27,28,31)
InChIKeyFIIIITZGLKCLHY-UHFFFAOYSA-N
MW451.53 g/mol
LogP0.76
Rot. Bonds10

About 2-[2-[[5-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine

2-[2-[[5-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 11951384) has the molecular formula C23H29N7O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[2-[[5-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[5-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
PubChem CID11951384
Molecular FormulaC23H29N7O3
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC Name2-[2-[[5-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCCc1ccc(Cn2c(=O)nc(NCCN=C(N)N)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C23H29N7O3/c1-3-16-4-6-17(7-5-16)15-30-22(31)28-21(27-13-12-26-20(24)25)29(23(30)32)14-18-8-10-19(33-2)11-9-18/h4-11H,3,12-15H2,1-2H3,(H4,24,25,26)(H,27,28,31)
InChIKeyFIIIITZGLKCLHY-UHFFFAOYSA-N
XLogP0.76
TPSA142.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 2-[2-[[5-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 11951384) is 2-[2-[[5-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[5-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 2-[2-[[5-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is CCc1ccc(Cn2c(=O)nc(NCCN=C(N)N)n(Cc3ccc(OC)cc3)c2=O)cc1.
What is the InChIKey of 2-[2-[[5-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The InChIKey is FIIIITZGLKCLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3/c1-3-16-4-6-17(7-5-16)15-30-22(31)28-21(27-13-12-26-20(24)25)29(23(30)32)14-18-8-10-19(33-2)11-9-18/h4-11H,3,12-15H2,1-2H3,(H4,24,25,26)(H,27,28,31).
What are the key properties of 2-[2-[[5-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
2-[2-[[5-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 451.53 g/mol, XLogP of 0.76, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 11951384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).