ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[4-(3-ethoxy-3-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate

C32H34N6O6 — CID 20656568

IUPACethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[4-(3-ethoxy-3-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)CCc1ccc(Nc2nc(Nc3ccc(C(=O)OCC)cc3)nc(Nc3ccc(C(=O)OCC)cc3)n2)cc1
InChIInChI=1S/C32H34N6O6/c1-4-42-27(39)20-9-21-7-14-24(15-8-21)33-30-36-31(34-25-16-10-22(11-17-25)28(40)43-5-2)38-32(37-30)35-26-18-12-23(13-19-26)29(41)44-6-3/h7-8,10-19H,4-6,9,20H2,1-3H3,(H3,33,34,35,36,37,38)
InChIKeyJWHWWTAZSHGUKC-UHFFFAOYSA-N
MW598.66 g/mol
LogP5.95
Rot. Bonds14

About ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[4-(3-ethoxy-3-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate

ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[4-(3-ethoxy-3-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 20656568) has the molecular formula C32H34N6O6 and a molecular weight of 598.66 g/mol. Its IUPAC name is ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[4-(3-ethoxy-3-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[4-(3-ethoxy-3-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID20656568
Molecular FormulaC32H34N6O6
Molecular Weight598.66 g/mol
Exact Mass598.25
IUPAC Nameethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[4-(3-ethoxy-3-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)CCc1ccc(Nc2nc(Nc3ccc(C(=O)OCC)cc3)nc(Nc3ccc(C(=O)OCC)cc3)n2)cc1
InChIInChI=1S/C32H34N6O6/c1-4-42-27(39)20-9-21-7-14-24(15-8-21)33-30-36-31(34-25-16-10-22(11-17-25)28(40)43-5-2)38-32(37-30)35-26-18-12-23(13-19-26)29(41)44-6-3/h7-8,10-19H,4-6,9,20H2,1-3H3,(H3,33,34,35,36,37,38)
InChIKeyJWHWWTAZSHGUKC-UHFFFAOYSA-N
XLogP5.95
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[4-(3-ethoxy-3-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[4-(3-ethoxy-3-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[4-(3-ethoxy-3-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate (CID 20656568) is ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[4-(3-ethoxy-3-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[4-(3-ethoxy-3-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[4-(3-ethoxy-3-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)CCc1ccc(Nc2nc(Nc3ccc(C(=O)OCC)cc3)nc(Nc3ccc(C(=O)OCC)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[4-(3-ethoxy-3-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is JWHWWTAZSHGUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O6/c1-4-42-27(39)20-9-21-7-14-24(15-8-21)33-30-36-31(34-25-16-10-22(11-17-25)28(40)43-5-2)38-32(37-30)35-26-18-12-23(13-19-26)29(41)44-6-3/h7-8,10-19H,4-6,9,20H2,1-3H3,(H3,33,34,35,36,37,38).
What are the key properties of ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[4-(3-ethoxy-3-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[4-(3-ethoxy-3-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 598.66 g/mol, XLogP of 5.95, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-ethoxycarbonylanilino)-6-[4-(3-ethoxy-3-oxopropyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 20656568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).