2-(2-amino-5-cyano-3-methylbenzoyl)oxyhexyl 2-amino-5-cyano-3-methylbenzoate

C24H26N4O4 — CID 90170257

IUPAC2-(2-amino-5-cyano-3-methylbenzoyl)oxyhexyl 2-amino-5-cyano-3-methylbenzoate
SMILESCCCCC(COC(=O)c1cc(C#N)cc(C)c1N)OC(=O)c1cc(C#N)cc(C)c1N
InChIInChI=1S/C24H26N4O4/c1-4-5-6-18(32-24(30)20-10-17(12-26)8-15(3)22(20)28)13-31-23(29)19-9-16(11-25)7-14(2)21(19)27/h7-10,18H,4-6,13,27-28H2,1-3H3
InChIKeySBXGZHMWBHHPEU-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.78
Rot. Bonds8

About 2-(2-amino-5-cyano-3-methylbenzoyl)oxyhexyl 2-amino-5-cyano-3-methylbenzoate

2-(2-amino-5-cyano-3-methylbenzoyl)oxyhexyl 2-amino-5-cyano-3-methylbenzoate (PubChem CID 90170257) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-(2-amino-5-cyano-3-methylbenzoyl)oxyhexyl 2-amino-5-cyano-3-methylbenzoate.

Molecular Properties

Compound Name2-(2-amino-5-cyano-3-methylbenzoyl)oxyhexyl 2-amino-5-cyano-3-methylbenzoate
PubChem CID90170257
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name2-(2-amino-5-cyano-3-methylbenzoyl)oxyhexyl 2-amino-5-cyano-3-methylbenzoate
SMILESCCCCC(COC(=O)c1cc(C#N)cc(C)c1N)OC(=O)c1cc(C#N)cc(C)c1N
InChIInChI=1S/C24H26N4O4/c1-4-5-6-18(32-24(30)20-10-17(12-26)8-15(3)22(20)28)13-31-23(29)19-9-16(11-25)7-14(2)21(19)27/h7-10,18H,4-6,13,27-28H2,1-3H3
InChIKeySBXGZHMWBHHPEU-UHFFFAOYSA-N
XLogP3.78
TPSA152.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-cyano-3-methylbenzoyl)oxyhexyl 2-amino-5-cyano-3-methylbenzoate?
The IUPAC name of 2-(2-amino-5-cyano-3-methylbenzoyl)oxyhexyl 2-amino-5-cyano-3-methylbenzoate (CID 90170257) is 2-(2-amino-5-cyano-3-methylbenzoyl)oxyhexyl 2-amino-5-cyano-3-methylbenzoate.
What is the SMILES notation for 2-(2-amino-5-cyano-3-methylbenzoyl)oxyhexyl 2-amino-5-cyano-3-methylbenzoate?
The canonical SMILES for 2-(2-amino-5-cyano-3-methylbenzoyl)oxyhexyl 2-amino-5-cyano-3-methylbenzoate is CCCCC(COC(=O)c1cc(C#N)cc(C)c1N)OC(=O)c1cc(C#N)cc(C)c1N.
What is the InChIKey of 2-(2-amino-5-cyano-3-methylbenzoyl)oxyhexyl 2-amino-5-cyano-3-methylbenzoate?
The InChIKey is SBXGZHMWBHHPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-4-5-6-18(32-24(30)20-10-17(12-26)8-15(3)22(20)28)13-31-23(29)19-9-16(11-25)7-14(2)21(19)27/h7-10,18H,4-6,13,27-28H2,1-3H3.
What are the key properties of 2-(2-amino-5-cyano-3-methylbenzoyl)oxyhexyl 2-amino-5-cyano-3-methylbenzoate?
2-(2-amino-5-cyano-3-methylbenzoyl)oxyhexyl 2-amino-5-cyano-3-methylbenzoate has a molecular weight of 434.50 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-cyano-3-methylbenzoyl)oxyhexyl 2-amino-5-cyano-3-methylbenzoate is sourced from PubChem (CID 90170257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).