ethyl 4-(cyclohexylamino)-3-[(2-phenylquinoxaline-6-carbonyl)amino]benzoate

C30H30N4O3 — CID 68918717

IUPACethyl 4-(cyclohexylamino)-3-[(2-phenylquinoxaline-6-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCCCC2)c(NC(=O)c2ccc3nc(-c4ccccc4)cnc3c2)c1
InChIInChI=1S/C30H30N4O3/c1-2-37-30(36)22-14-16-25(32-23-11-7-4-8-12-23)27(18-22)34-29(35)21-13-15-24-26(17-21)31-19-28(33-24)20-9-5-3-6-10-20/h3,5-6,9-10,13-19,23,32H,2,4,7-8,11-12H2,1H3,(H,34,35)
InChIKeyRCUTZJXMZXSFAI-UHFFFAOYSA-N
MW494.60 g/mol
LogP6.47
Rot. Bonds7

About ethyl 4-(cyclohexylamino)-3-[(2-phenylquinoxaline-6-carbonyl)amino]benzoate

ethyl 4-(cyclohexylamino)-3-[(2-phenylquinoxaline-6-carbonyl)amino]benzoate (PubChem CID 68918717) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is ethyl 4-(cyclohexylamino)-3-[(2-phenylquinoxaline-6-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-(cyclohexylamino)-3-[(2-phenylquinoxaline-6-carbonyl)amino]benzoate
PubChem CID68918717
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Nameethyl 4-(cyclohexylamino)-3-[(2-phenylquinoxaline-6-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCCCC2)c(NC(=O)c2ccc3nc(-c4ccccc4)cnc3c2)c1
InChIInChI=1S/C30H30N4O3/c1-2-37-30(36)22-14-16-25(32-23-11-7-4-8-12-23)27(18-22)34-29(35)21-13-15-24-26(17-21)31-19-28(33-24)20-9-5-3-6-10-20/h3,5-6,9-10,13-19,23,32H,2,4,7-8,11-12H2,1H3,(H,34,35)
InChIKeyRCUTZJXMZXSFAI-UHFFFAOYSA-N
XLogP6.47
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclohexylamino)-3-[(2-phenylquinoxaline-6-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-(cyclohexylamino)-3-[(2-phenylquinoxaline-6-carbonyl)amino]benzoate (CID 68918717) is ethyl 4-(cyclohexylamino)-3-[(2-phenylquinoxaline-6-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-(cyclohexylamino)-3-[(2-phenylquinoxaline-6-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-(cyclohexylamino)-3-[(2-phenylquinoxaline-6-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC2CCCCC2)c(NC(=O)c2ccc3nc(-c4ccccc4)cnc3c2)c1.
What is the InChIKey of ethyl 4-(cyclohexylamino)-3-[(2-phenylquinoxaline-6-carbonyl)amino]benzoate?
The InChIKey is RCUTZJXMZXSFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-2-37-30(36)22-14-16-25(32-23-11-7-4-8-12-23)27(18-22)34-29(35)21-13-15-24-26(17-21)31-19-28(33-24)20-9-5-3-6-10-20/h3,5-6,9-10,13-19,23,32H,2,4,7-8,11-12H2,1H3,(H,34,35).
What are the key properties of ethyl 4-(cyclohexylamino)-3-[(2-phenylquinoxaline-6-carbonyl)amino]benzoate?
ethyl 4-(cyclohexylamino)-3-[(2-phenylquinoxaline-6-carbonyl)amino]benzoate has a molecular weight of 494.60 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclohexylamino)-3-[(2-phenylquinoxaline-6-carbonyl)amino]benzoate is sourced from PubChem (CID 68918717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).