4-[amino(benzyl)amino]-1-(3,4-diethoxyphenyl)-1,3,5-triazin-2-one

C20H23N5O3 — CID 70389693

IUPAC4-[amino(benzyl)amino]-1-(3,4-diethoxyphenyl)-1,3,5-triazin-2-one
SMILESCCOc1ccc(-n2cnc(N(N)Cc3ccccc3)nc2=O)cc1OCC
InChIInChI=1S/C20H23N5O3/c1-3-27-17-11-10-16(12-18(17)28-4-2)24-14-22-19(23-20(24)26)25(21)13-15-8-6-5-7-9-15/h5-12,14H,3-4,13,21H2,1-2H3
InChIKeyGSNYWSUREWUTSG-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.31
Rot. Bonds8

About 4-[amino(benzyl)amino]-1-(3,4-diethoxyphenyl)-1,3,5-triazin-2-one

4-[amino(benzyl)amino]-1-(3,4-diethoxyphenyl)-1,3,5-triazin-2-one (PubChem CID 70389693) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-[amino(benzyl)amino]-1-(3,4-diethoxyphenyl)-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-[amino(benzyl)amino]-1-(3,4-diethoxyphenyl)-1,3,5-triazin-2-one
PubChem CID70389693
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name4-[amino(benzyl)amino]-1-(3,4-diethoxyphenyl)-1,3,5-triazin-2-one
SMILESCCOc1ccc(-n2cnc(N(N)Cc3ccccc3)nc2=O)cc1OCC
InChIInChI=1S/C20H23N5O3/c1-3-27-17-11-10-16(12-18(17)28-4-2)24-14-22-19(23-20(24)26)25(21)13-15-8-6-5-7-9-15/h5-12,14H,3-4,13,21H2,1-2H3
InChIKeyGSNYWSUREWUTSG-UHFFFAOYSA-N
XLogP2.31
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[amino(benzyl)amino]-1-(3,4-diethoxyphenyl)-1,3,5-triazin-2-one?
The IUPAC name of 4-[amino(benzyl)amino]-1-(3,4-diethoxyphenyl)-1,3,5-triazin-2-one (CID 70389693) is 4-[amino(benzyl)amino]-1-(3,4-diethoxyphenyl)-1,3,5-triazin-2-one.
What is the SMILES notation for 4-[amino(benzyl)amino]-1-(3,4-diethoxyphenyl)-1,3,5-triazin-2-one?
The canonical SMILES for 4-[amino(benzyl)amino]-1-(3,4-diethoxyphenyl)-1,3,5-triazin-2-one is CCOc1ccc(-n2cnc(N(N)Cc3ccccc3)nc2=O)cc1OCC.
What is the InChIKey of 4-[amino(benzyl)amino]-1-(3,4-diethoxyphenyl)-1,3,5-triazin-2-one?
The InChIKey is GSNYWSUREWUTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-3-27-17-11-10-16(12-18(17)28-4-2)24-14-22-19(23-20(24)26)25(21)13-15-8-6-5-7-9-15/h5-12,14H,3-4,13,21H2,1-2H3.
What are the key properties of 4-[amino(benzyl)amino]-1-(3,4-diethoxyphenyl)-1,3,5-triazin-2-one?
4-[amino(benzyl)amino]-1-(3,4-diethoxyphenyl)-1,3,5-triazin-2-one has a molecular weight of 381.44 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(benzyl)amino]-1-(3,4-diethoxyphenyl)-1,3,5-triazin-2-one is sourced from PubChem (CID 70389693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).