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

C25H26N6O — CID 118463952

IUPAC2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc2nc(NC3CCC3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C25H26N6O/c32-25(27-12-5-14-31-15-13-26-17-31)19-10-11-21-22(16-19)29-23(18-6-2-1-3-7-18)24(30-21)28-20-8-4-9-20/h1-3,6-7,10-11,13,15-17,20H,4-5,8-9,12,14H2,(H,27,32)(H,28,30)
InChIKeyMRFURHFXVRVPNA-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.28
Rot. Bonds8

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

2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide (PubChem CID 118463952) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide.

Molecular Properties

Compound Name2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
PubChem CID118463952
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc2nc(NC3CCC3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C25H26N6O/c32-25(27-12-5-14-31-15-13-26-17-31)19-10-11-21-22(16-19)29-23(18-6-2-1-3-7-18)24(30-21)28-20-8-4-9-20/h1-3,6-7,10-11,13,15-17,20H,4-5,8-9,12,14H2,(H,27,32)(H,28,30)
InChIKeyMRFURHFXVRVPNA-UHFFFAOYSA-N
XLogP4.28
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 123750659
2-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463490
N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide
CID 118454046
2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463623
3-(3,5-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463545
3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463951
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
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-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide
CID 129245136
N-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide
CID 118463624
N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
CID 58864932

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide?
The IUPAC name of 2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide (CID 118463952) is 2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide.
What is the SMILES notation for 2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide?
The canonical SMILES for 2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide is O=C(NCCCn1ccnc1)c1ccc2nc(NC3CCC3)c(-c3ccccc3)nc2c1.
What is the InChIKey of 2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide?
The InChIKey is MRFURHFXVRVPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c32-25(27-12-5-14-31-15-13-26-17-31)19-10-11-21-22(16-19)29-23(18-6-2-1-3-7-18)24(30-21)28-20-8-4-9-20/h1-3,6-7,10-11,13,15-17,20H,4-5,8-9,12,14H2,(H,27,32)(H,28,30).
What are the key properties of 2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide?
2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 118463952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).