4-[(2,3-dihydroxy-5-phenylmorpholin-4-yl)methyl]-N-dodecylbenzamide

C30H44N2O4 — CID 141074384

IUPAC4-[(2,3-dihydroxy-5-phenylmorpholin-4-yl)methyl]-N-dodecylbenzamide
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN2C(c3ccccc3)COC(O)C2O)cc1
InChIInChI=1S/C30H44N2O4/c1-2-3-4-5-6-7-8-9-10-14-21-31-28(33)26-19-17-24(18-20-26)22-32-27(23-36-30(35)29(32)34)25-15-12-11-13-16-25/h11-13,15-20,27,29-30,34-35H,2-10,14,21-23H2,1H3,(H,31,33)
InChIKeyUXLFPSKQPBPGJZ-UHFFFAOYSA-N
MW496.69 g/mol
LogP5.55
Rot. Bonds15

About 4-[(2,3-dihydroxy-5-phenylmorpholin-4-yl)methyl]-N-dodecylbenzamide

4-[(2,3-dihydroxy-5-phenylmorpholin-4-yl)methyl]-N-dodecylbenzamide (PubChem CID 141074384) has the molecular formula C30H44N2O4 and a molecular weight of 496.69 g/mol. Its IUPAC name is 4-[(2,3-dihydroxy-5-phenylmorpholin-4-yl)methyl]-N-dodecylbenzamide.

Molecular Properties

Compound Name4-[(2,3-dihydroxy-5-phenylmorpholin-4-yl)methyl]-N-dodecylbenzamide
PubChem CID141074384
Molecular FormulaC30H44N2O4
Molecular Weight496.69 g/mol
Exact Mass496.33
IUPAC Name4-[(2,3-dihydroxy-5-phenylmorpholin-4-yl)methyl]-N-dodecylbenzamide
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN2C(c3ccccc3)COC(O)C2O)cc1
InChIInChI=1S/C30H44N2O4/c1-2-3-4-5-6-7-8-9-10-14-21-31-28(33)26-19-17-24(18-20-26)22-32-27(23-36-30(35)29(32)34)25-15-12-11-13-16-25/h11-13,15-20,27,29-30,34-35H,2-10,14,21-23H2,1H3,(H,31,33)
InChIKeyUXLFPSKQPBPGJZ-UHFFFAOYSA-N
XLogP5.55
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydroxy-5-phenylmorpholin-4-yl)methyl]-N-dodecylbenzamide?
The IUPAC name of 4-[(2,3-dihydroxy-5-phenylmorpholin-4-yl)methyl]-N-dodecylbenzamide (CID 141074384) is 4-[(2,3-dihydroxy-5-phenylmorpholin-4-yl)methyl]-N-dodecylbenzamide.
What is the SMILES notation for 4-[(2,3-dihydroxy-5-phenylmorpholin-4-yl)methyl]-N-dodecylbenzamide?
The canonical SMILES for 4-[(2,3-dihydroxy-5-phenylmorpholin-4-yl)methyl]-N-dodecylbenzamide is CCCCCCCCCCCCNC(=O)c1ccc(CN2C(c3ccccc3)COC(O)C2O)cc1.
What is the InChIKey of 4-[(2,3-dihydroxy-5-phenylmorpholin-4-yl)methyl]-N-dodecylbenzamide?
The InChIKey is UXLFPSKQPBPGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O4/c1-2-3-4-5-6-7-8-9-10-14-21-31-28(33)26-19-17-24(18-20-26)22-32-27(23-36-30(35)29(32)34)25-15-12-11-13-16-25/h11-13,15-20,27,29-30,34-35H,2-10,14,21-23H2,1H3,(H,31,33).
What are the key properties of 4-[(2,3-dihydroxy-5-phenylmorpholin-4-yl)methyl]-N-dodecylbenzamide?
4-[(2,3-dihydroxy-5-phenylmorpholin-4-yl)methyl]-N-dodecylbenzamide has a molecular weight of 496.69 g/mol, XLogP of 5.55, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydroxy-5-phenylmorpholin-4-yl)methyl]-N-dodecylbenzamide is sourced from PubChem (CID 141074384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).