ethyl 4-[[3-[[3-[(4-ethoxycarbonylphenyl)diazenyl]-6-ethyl-1,3-diazinan-1-yl]methyl]-4-ethyl-1,3-diazinan-1-yl]diazenyl]benzoate

C31H44N8O4 — CID 101389079

IUPACethyl 4-[[3-[[3-[(4-ethoxycarbonylphenyl)diazenyl]-6-ethyl-1,3-diazinan-1-yl]methyl]-4-ethyl-1,3-diazinan-1-yl]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCC(CC)N(CN3CN(/N=N/c4ccc(C(=O)OCC)cc4)CCC3CC)C2)cc1
InChIInChI=1S/C31H44N8O4/c1-5-28-17-19-38(34-32-26-13-9-24(10-14-26)30(40)42-7-3)22-36(28)21-37-23-39(20-18-29(37)6-2)35-33-27-15-11-25(12-16-27)31(41)43-8-4/h9-16,28-29H,5-8,17-23H2,1-4H3/b34-32+,35-33+
InChIKeyURMATCUCOWRLPS-XUXOKTBYSA-N
MW592.75 g/mol
LogP6.18
Rot. Bonds12

About ethyl 4-[[3-[[3-[(4-ethoxycarbonylphenyl)diazenyl]-6-ethyl-1,3-diazinan-1-yl]methyl]-4-ethyl-1,3-diazinan-1-yl]diazenyl]benzoate

ethyl 4-[[3-[[3-[(4-ethoxycarbonylphenyl)diazenyl]-6-ethyl-1,3-diazinan-1-yl]methyl]-4-ethyl-1,3-diazinan-1-yl]diazenyl]benzoate (PubChem CID 101389079) has the molecular formula C31H44N8O4 and a molecular weight of 592.75 g/mol. Its IUPAC name is ethyl 4-[[3-[[3-[(4-ethoxycarbonylphenyl)diazenyl]-6-ethyl-1,3-diazinan-1-yl]methyl]-4-ethyl-1,3-diazinan-1-yl]diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[[3-[(4-ethoxycarbonylphenyl)diazenyl]-6-ethyl-1,3-diazinan-1-yl]methyl]-4-ethyl-1,3-diazinan-1-yl]diazenyl]benzoate
PubChem CID101389079
Molecular FormulaC31H44N8O4
Molecular Weight592.75 g/mol
Exact Mass592.35
IUPAC Nameethyl 4-[[3-[[3-[(4-ethoxycarbonylphenyl)diazenyl]-6-ethyl-1,3-diazinan-1-yl]methyl]-4-ethyl-1,3-diazinan-1-yl]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCC(CC)N(CN3CN(/N=N/c4ccc(C(=O)OCC)cc4)CCC3CC)C2)cc1
InChIInChI=1S/C31H44N8O4/c1-5-28-17-19-38(34-32-26-13-9-24(10-14-26)30(40)42-7-3)22-36(28)21-37-23-39(20-18-29(37)6-2)35-33-27-15-11-25(12-16-27)31(41)43-8-4/h9-16,28-29H,5-8,17-23H2,1-4H3/b34-32+,35-33+
InChIKeyURMATCUCOWRLPS-XUXOKTBYSA-N
XLogP6.18
TPSA115.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.75
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze ethyl 4-[[3-[[3-[(4-ethoxycarbonylphenyl)diazenyl]-6-ethyl-1,3-diazinan-1-yl]methyl]-4-ethyl-1,3-diazinan-1-yl]diazenyl]benzoate with MolForge

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Related Compounds

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CID 1493648
ethyl 3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
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ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate
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ethyl 3-amino-4-[(2-ethylpiperidin-1-yl)methyl]benzoate
CID 82165894
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
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CID 86662015
ethyl 4-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoate
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ethyl 4-amino-3-[5-ethoxycarbonyl-2-(pyrrolidin-1-yldiazenyl)phenyl]benzoate
CID 135029761
ethyl 4-[(2R)-2-hydroxypyrrolidin-1-yl]benzoate
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CID 577472

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[[3-[(4-ethoxycarbonylphenyl)diazenyl]-6-ethyl-1,3-diazinan-1-yl]methyl]-4-ethyl-1,3-diazinan-1-yl]diazenyl]benzoate?
The IUPAC name of ethyl 4-[[3-[[3-[(4-ethoxycarbonylphenyl)diazenyl]-6-ethyl-1,3-diazinan-1-yl]methyl]-4-ethyl-1,3-diazinan-1-yl]diazenyl]benzoate (CID 101389079) is ethyl 4-[[3-[[3-[(4-ethoxycarbonylphenyl)diazenyl]-6-ethyl-1,3-diazinan-1-yl]methyl]-4-ethyl-1,3-diazinan-1-yl]diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[[3-[[3-[(4-ethoxycarbonylphenyl)diazenyl]-6-ethyl-1,3-diazinan-1-yl]methyl]-4-ethyl-1,3-diazinan-1-yl]diazenyl]benzoate?
The canonical SMILES for ethyl 4-[[3-[[3-[(4-ethoxycarbonylphenyl)diazenyl]-6-ethyl-1,3-diazinan-1-yl]methyl]-4-ethyl-1,3-diazinan-1-yl]diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/N2CCC(CC)N(CN3CN(/N=N/c4ccc(C(=O)OCC)cc4)CCC3CC)C2)cc1.
What is the InChIKey of ethyl 4-[[3-[[3-[(4-ethoxycarbonylphenyl)diazenyl]-6-ethyl-1,3-diazinan-1-yl]methyl]-4-ethyl-1,3-diazinan-1-yl]diazenyl]benzoate?
The InChIKey is URMATCUCOWRLPS-XUXOKTBYSA-N. The full InChI is InChI=1S/C31H44N8O4/c1-5-28-17-19-38(34-32-26-13-9-24(10-14-26)30(40)42-7-3)22-36(28)21-37-23-39(20-18-29(37)6-2)35-33-27-15-11-25(12-16-27)31(41)43-8-4/h9-16,28-29H,5-8,17-23H2,1-4H3/b34-32+,35-33+.
What are the key properties of ethyl 4-[[3-[[3-[(4-ethoxycarbonylphenyl)diazenyl]-6-ethyl-1,3-diazinan-1-yl]methyl]-4-ethyl-1,3-diazinan-1-yl]diazenyl]benzoate?
ethyl 4-[[3-[[3-[(4-ethoxycarbonylphenyl)diazenyl]-6-ethyl-1,3-diazinan-1-yl]methyl]-4-ethyl-1,3-diazinan-1-yl]diazenyl]benzoate has a molecular weight of 592.75 g/mol, XLogP of 6.18, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[[3-[(4-ethoxycarbonylphenyl)diazenyl]-6-ethyl-1,3-diazinan-1-yl]methyl]-4-ethyl-1,3-diazinan-1-yl]diazenyl]benzoate is sourced from PubChem (CID 101389079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).