tert-butyl N-butyl-N-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]carbamate

C25H32N4O5 — CID 174550106

IUPACtert-butyl N-butyl-N-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]carbamate
SMILESCCCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)Nc2ccccc2N1Cc1ccc(C(=O)NO)cc1
InChIInChI=1S/C25H32N4O5/c1-5-6-15-28(24(32)34-25(2,3)4)23-22(31)26-19-9-7-8-10-20(19)29(23)16-17-11-13-18(14-12-17)21(30)27-33/h7-14,23,33H,5-6,15-16H2,1-4H3,(H,26,31)(H,27,30)/t23-/m0/s1
InChIKeyDQZPFUDHPWVAIL-QHCPKHFHSA-N
MW468.55 g/mol
LogP4.13
Rot. Bonds7

About tert-butyl N-butyl-N-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]carbamate

tert-butyl N-butyl-N-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]carbamate (PubChem CID 174550106) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is tert-butyl N-butyl-N-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-butyl-N-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]carbamate
PubChem CID174550106
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Nametert-butyl N-butyl-N-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]carbamate
SMILESCCCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)Nc2ccccc2N1Cc1ccc(C(=O)NO)cc1
InChIInChI=1S/C25H32N4O5/c1-5-6-15-28(24(32)34-25(2,3)4)23-22(31)26-19-9-7-8-10-20(19)29(23)16-17-11-13-18(14-12-17)21(30)27-33/h7-14,23,33H,5-6,15-16H2,1-4H3,(H,26,31)(H,27,30)/t23-/m0/s1
InChIKeyDQZPFUDHPWVAIL-QHCPKHFHSA-N
XLogP4.13
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butyl-N-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]carbamate?
The IUPAC name of tert-butyl N-butyl-N-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]carbamate (CID 174550106) is tert-butyl N-butyl-N-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-butyl-N-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-butyl-N-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]carbamate is CCCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)Nc2ccccc2N1Cc1ccc(C(=O)NO)cc1.
What is the InChIKey of tert-butyl N-butyl-N-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]carbamate?
The InChIKey is DQZPFUDHPWVAIL-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-5-6-15-28(24(32)34-25(2,3)4)23-22(31)26-19-9-7-8-10-20(19)29(23)16-17-11-13-18(14-12-17)21(30)27-33/h7-14,23,33H,5-6,15-16H2,1-4H3,(H,26,31)(H,27,30)/t23-/m0/s1.
What are the key properties of tert-butyl N-butyl-N-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]carbamate?
tert-butyl N-butyl-N-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]carbamate has a molecular weight of 468.55 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butyl-N-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]carbamate is sourced from PubChem (CID 174550106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).