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

C22H25N7O5 — CID 90677478

IUPAC2-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccc4c(c3)OCO4)c2=O)cc1
InChIInChI=1S/C22H25N7O5/c1-32-16-5-2-14(3-6-16)11-28-20(26-9-8-25-19(23)24)27-21(30)29(22(28)31)12-15-4-7-17-18(10-15)34-13-33-17/h2-7,10H,8-9,11-13H2,1H3,(H4,23,24,25)(H,26,27,30)
InChIKeyFJDHNMFPDVREPH-UHFFFAOYSA-N
MW467.49 g/mol
LogP-0.08
Rot. Bonds9

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

2-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 90677478) has the molecular formula C22H25N7O5 and a molecular weight of 467.49 g/mol. Its IUPAC name is 2-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
PubChem CID90677478
Molecular FormulaC22H25N7O5
Molecular Weight467.49 g/mol
Exact Mass467.19
IUPAC Name2-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccc4c(c3)OCO4)c2=O)cc1
InChIInChI=1S/C22H25N7O5/c1-32-16-5-2-14(3-6-16)11-28-20(26-9-8-25-19(23)24)27-21(30)29(22(28)31)12-15-4-7-17-18(10-15)34-13-33-17/h2-7,10H,8-9,11-13H2,1H3,(H4,23,24,25)(H,26,27,30)
InChIKeyFJDHNMFPDVREPH-UHFFFAOYSA-N
XLogP-0.08
TPSA161.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 2-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 90677478) is 2-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 2-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is COc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccc4c(c3)OCO4)c2=O)cc1.
What is the InChIKey of 2-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The InChIKey is FJDHNMFPDVREPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O5/c1-32-16-5-2-14(3-6-16)11-28-20(26-9-8-25-19(23)24)27-21(30)29(22(28)31)12-15-4-7-17-18(10-15)34-13-33-17/h2-7,10H,8-9,11-13H2,1H3,(H4,23,24,25)(H,26,27,30).
What are the key properties of 2-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
2-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 467.49 g/mol, XLogP of -0.08, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 90677478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).