CID 59712567

C21H32N2O4 — CID 59712567

IUPAC—
SMILESNC(=O)CCNCC1CCC2(CC1)OOC1(O2)C2CC3CC4CC1CC34C2
InChIInChI=1S/C21H32N2O4/c22-18(24)3-6-23-12-13-1-4-20(5-2-13)25-21(27-26-20)16-8-14-7-15-9-17(21)11-19(14,15)10-16/h13-17,23H,1-12H2,(H2,22,24)
InChIKeyUBFVYMLOORCXOD-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.47
Rot. Bonds5

About CID 59712567

CID 59712567 (PubChem CID 59712567) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol.

Molecular Properties

Compound NameCID 59712567
PubChem CID59712567
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name—
SMILESNC(=O)CCNCC1CCC2(CC1)OOC1(O2)C2CC3CC4CC1CC34C2
InChIInChI=1S/C21H32N2O4/c22-18(24)3-6-23-12-13-1-4-20(5-2-13)25-21(27-26-20)16-8-14-7-15-9-17(21)11-19(14,15)10-16/h13-17,23H,1-12H2,(H2,22,24)
InChIKeyUBFVYMLOORCXOD-UHFFFAOYSA-N
XLogP2.47
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59712567?
The IUPAC name of CID 59712567 (CID 59712567) is not available.
What is the SMILES notation for CID 59712567?
The canonical SMILES for CID 59712567 is NC(=O)CCNCC1CCC2(CC1)OOC1(O2)C2CC3CC4CC1CC34C2.
What is the InChIKey of CID 59712567?
The InChIKey is UBFVYMLOORCXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c22-18(24)3-6-23-12-13-1-4-20(5-2-13)25-21(27-26-20)16-8-14-7-15-9-17(21)11-19(14,15)10-16/h13-17,23H,1-12H2,(H2,22,24).
What are the key properties of CID 59712567?
CID 59712567 has a molecular weight of 376.50 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59712567 is sourced from PubChem (CID 59712567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).