4-[(4-benzamido-2,3-dihydroxyoctyl)carbamoyl]-N,N-dimethyl-1,3-oxazol-2-amine oxide

C21H30N4O6 — CID 142205555

IUPAC4-[(4-benzamido-2,3-dihydroxyoctyl)carbamoyl]-N,N-dimethyl-1,3-oxazol-2-amine oxide
SMILESCCCCC(NC(=O)c1ccccc1)C(O)C(O)CNC(=O)c1coc([N+](C)(C)[O-])n1
InChIInChI=1S/C21H30N4O6/c1-4-5-11-15(23-19(28)14-9-7-6-8-10-14)18(27)17(26)12-22-20(29)16-13-31-21(24-16)25(2,3)30/h6-10,13,15,17-18,26-27H,4-5,11-12H2,1-3H3,(H,22,29)(H,23,28)
InChIKeyISLNUARGTNUDLB-UHFFFAOYSA-N
MW434.49 g/mol
LogP1.18
Rot. Bonds11

About 4-[(4-benzamido-2,3-dihydroxyoctyl)carbamoyl]-N,N-dimethyl-1,3-oxazol-2-amine oxide

4-[(4-benzamido-2,3-dihydroxyoctyl)carbamoyl]-N,N-dimethyl-1,3-oxazol-2-amine oxide (PubChem CID 142205555) has the molecular formula C21H30N4O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is 4-[(4-benzamido-2,3-dihydroxyoctyl)carbamoyl]-N,N-dimethyl-1,3-oxazol-2-amine oxide.

Molecular Properties

Compound Name4-[(4-benzamido-2,3-dihydroxyoctyl)carbamoyl]-N,N-dimethyl-1,3-oxazol-2-amine oxide
PubChem CID142205555
Molecular FormulaC21H30N4O6
Molecular Weight434.49 g/mol
Exact Mass434.22
IUPAC Name4-[(4-benzamido-2,3-dihydroxyoctyl)carbamoyl]-N,N-dimethyl-1,3-oxazol-2-amine oxide
SMILESCCCCC(NC(=O)c1ccccc1)C(O)C(O)CNC(=O)c1coc([N+](C)(C)[O-])n1
InChIInChI=1S/C21H30N4O6/c1-4-5-11-15(23-19(28)14-9-7-6-8-10-14)18(27)17(26)12-22-20(29)16-13-31-21(24-16)25(2,3)30/h6-10,13,15,17-18,26-27H,4-5,11-12H2,1-3H3,(H,22,29)(H,23,28)
InChIKeyISLNUARGTNUDLB-UHFFFAOYSA-N
XLogP1.18
TPSA147.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzamido-2,3-dihydroxyoctyl)carbamoyl]-N,N-dimethyl-1,3-oxazol-2-amine oxide?
The IUPAC name of 4-[(4-benzamido-2,3-dihydroxyoctyl)carbamoyl]-N,N-dimethyl-1,3-oxazol-2-amine oxide (CID 142205555) is 4-[(4-benzamido-2,3-dihydroxyoctyl)carbamoyl]-N,N-dimethyl-1,3-oxazol-2-amine oxide.
What is the SMILES notation for 4-[(4-benzamido-2,3-dihydroxyoctyl)carbamoyl]-N,N-dimethyl-1,3-oxazol-2-amine oxide?
The canonical SMILES for 4-[(4-benzamido-2,3-dihydroxyoctyl)carbamoyl]-N,N-dimethyl-1,3-oxazol-2-amine oxide is CCCCC(NC(=O)c1ccccc1)C(O)C(O)CNC(=O)c1coc([N+](C)(C)[O-])n1.
What is the InChIKey of 4-[(4-benzamido-2,3-dihydroxyoctyl)carbamoyl]-N,N-dimethyl-1,3-oxazol-2-amine oxide?
The InChIKey is ISLNUARGTNUDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O6/c1-4-5-11-15(23-19(28)14-9-7-6-8-10-14)18(27)17(26)12-22-20(29)16-13-31-21(24-16)25(2,3)30/h6-10,13,15,17-18,26-27H,4-5,11-12H2,1-3H3,(H,22,29)(H,23,28).
What are the key properties of 4-[(4-benzamido-2,3-dihydroxyoctyl)carbamoyl]-N,N-dimethyl-1,3-oxazol-2-amine oxide?
4-[(4-benzamido-2,3-dihydroxyoctyl)carbamoyl]-N,N-dimethyl-1,3-oxazol-2-amine oxide has a molecular weight of 434.49 g/mol, XLogP of 1.18, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzamido-2,3-dihydroxyoctyl)carbamoyl]-N,N-dimethyl-1,3-oxazol-2-amine oxide is sourced from PubChem (CID 142205555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).