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

C23H29N7O4 — CID 11950138

IUPAC2-[2-[[5-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(CCn2c(=O)nc(NCCN=C(N)N)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C23H29N7O4/c1-33-18-7-3-16(4-8-18)11-14-29-22(31)28-21(27-13-12-26-20(24)25)30(23(29)32)15-17-5-9-19(34-2)10-6-17/h3-10H,11-15H2,1-2H3,(H4,24,25,26)(H,27,28,31)
InChIKeyIYCHVGAWBULNOX-UHFFFAOYSA-N
MW467.53 g/mol
LogP0.40
Rot. Bonds11

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

2-[2-[[5-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 11950138) has the molecular formula C23H29N7O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[2-[[5-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[5-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
PubChem CID11950138
Molecular FormulaC23H29N7O4
Molecular Weight467.53 g/mol
Exact Mass467.23
IUPAC Name2-[2-[[5-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(CCn2c(=O)nc(NCCN=C(N)N)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C23H29N7O4/c1-33-18-7-3-16(4-8-18)11-14-29-22(31)28-21(27-13-12-26-20(24)25)30(23(29)32)15-17-5-9-19(34-2)10-6-17/h3-10H,11-15H2,1-2H3,(H4,24,25,26)(H,27,28,31)
InChIKeyIYCHVGAWBULNOX-UHFFFAOYSA-N
XLogP0.40
TPSA151.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 2-[2-[[5-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 11950138) is 2-[2-[[5-[2-(4-methoxyphenyl)ethyl]-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-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 2-[2-[[5-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is COc1ccc(CCn2c(=O)nc(NCCN=C(N)N)n(Cc3ccc(OC)cc3)c2=O)cc1.
What is the InChIKey of 2-[2-[[5-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The InChIKey is IYCHVGAWBULNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O4/c1-33-18-7-3-16(4-8-18)11-14-29-22(31)28-21(27-13-12-26-20(24)25)30(23(29)32)15-17-5-9-19(34-2)10-6-17/h3-10H,11-15H2,1-2H3,(H4,24,25,26)(H,27,28,31).
What are the key properties of 2-[2-[[5-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
2-[2-[[5-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 467.53 g/mol, XLogP of 0.40, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 11950138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).