N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide

C27H23N5O2 — CID 118454046

IUPACN-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc2nc(Oc3ccccc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C27H23N5O2/c33-26(29-14-7-16-32-17-15-28-19-32)21-12-13-23-24(18-21)30-25(20-8-3-1-4-9-20)27(31-23)34-22-10-5-2-6-11-22/h1-6,8-13,15,17-19H,7,14,16H2,(H,29,33)
InChIKeyKLECLMFHYCGCLN-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.11
Rot. Bonds8

About N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide

N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide (PubChem CID 118454046) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide
PubChem CID118454046
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc2nc(Oc3ccccc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C27H23N5O2/c33-26(29-14-7-16-32-17-15-28-19-32)21-12-13-23-24(18-21)30-25(20-8-3-1-4-9-20)27(31-23)34-22-10-5-2-6-11-22/h1-6,8-13,15,17-19H,7,14,16H2,(H,29,33)
InChIKeyKLECLMFHYCGCLN-UHFFFAOYSA-N
XLogP5.11
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463545
2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463623
2-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463490
3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463951
2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463952
N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide
CID 118463507
2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 160963823
2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 123750659
N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide
CID 129245136
3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide
CID 129258516
N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide
CID 118463654
N-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide
CID 118463624

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide (CID 118454046) is N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide is O=C(NCCCn1ccnc1)c1ccc2nc(Oc3ccccc3)c(-c3ccccc3)nc2c1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide?
The InChIKey is KLECLMFHYCGCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2/c33-26(29-14-7-16-32-17-15-28-19-32)21-12-13-23-24(18-21)30-25(20-8-3-1-4-9-20)27(31-23)34-22-10-5-2-6-11-22/h1-6,8-13,15,17-19H,7,14,16H2,(H,29,33).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide?
N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 118454046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).