N-[3-(hydroxymethyl)phenyl]-4-methoxy-3-tetradecoxybenzamide

C29H43NO4 — CID 10050364

IUPACN-[3-(hydroxymethyl)phenyl]-4-methoxy-3-tetradecoxybenzamide
SMILESCCCCCCCCCCCCCCOc1cc(C(=O)Nc2cccc(CO)c2)ccc1OC
InChIInChI=1S/C29H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-20-34-28-22-25(18-19-27(28)33-2)29(32)30-26-17-15-16-24(21-26)23-31/h15-19,21-22,31H,3-14,20,23H2,1-2H3,(H,30,32)
InChIKeyNRSGDHMDANSRLX-UHFFFAOYSA-N
MW469.67 g/mol
LogP7.52
Rot. Bonds18

About N-[3-(hydroxymethyl)phenyl]-4-methoxy-3-tetradecoxybenzamide

N-[3-(hydroxymethyl)phenyl]-4-methoxy-3-tetradecoxybenzamide (PubChem CID 10050364) has the molecular formula C29H43NO4 and a molecular weight of 469.67 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)phenyl]-4-methoxy-3-tetradecoxybenzamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)phenyl]-4-methoxy-3-tetradecoxybenzamide
PubChem CID10050364
Molecular FormulaC29H43NO4
Molecular Weight469.67 g/mol
Exact Mass469.32
IUPAC NameN-[3-(hydroxymethyl)phenyl]-4-methoxy-3-tetradecoxybenzamide
SMILESCCCCCCCCCCCCCCOc1cc(C(=O)Nc2cccc(CO)c2)ccc1OC
InChIInChI=1S/C29H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-20-34-28-22-25(18-19-27(28)33-2)29(32)30-26-17-15-16-24(21-26)23-31/h15-19,21-22,31H,3-14,20,23H2,1-2H3,(H,30,32)
InChIKeyNRSGDHMDANSRLX-UHFFFAOYSA-N
XLogP7.52
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[3-(hydroxymethyl)phenyl]-4-methoxy-3-tetradecoxybenzamide?
The IUPAC name of N-[3-(hydroxymethyl)phenyl]-4-methoxy-3-tetradecoxybenzamide (CID 10050364) is N-[3-(hydroxymethyl)phenyl]-4-methoxy-3-tetradecoxybenzamide.
What is the SMILES notation for N-[3-(hydroxymethyl)phenyl]-4-methoxy-3-tetradecoxybenzamide?
The canonical SMILES for N-[3-(hydroxymethyl)phenyl]-4-methoxy-3-tetradecoxybenzamide is CCCCCCCCCCCCCCOc1cc(C(=O)Nc2cccc(CO)c2)ccc1OC.
What is the InChIKey of N-[3-(hydroxymethyl)phenyl]-4-methoxy-3-tetradecoxybenzamide?
The InChIKey is NRSGDHMDANSRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-20-34-28-22-25(18-19-27(28)33-2)29(32)30-26-17-15-16-24(21-26)23-31/h15-19,21-22,31H,3-14,20,23H2,1-2H3,(H,30,32).
What are the key properties of N-[3-(hydroxymethyl)phenyl]-4-methoxy-3-tetradecoxybenzamide?
N-[3-(hydroxymethyl)phenyl]-4-methoxy-3-tetradecoxybenzamide has a molecular weight of 469.67 g/mol, XLogP of 7.52, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)phenyl]-4-methoxy-3-tetradecoxybenzamide is sourced from PubChem (CID 10050364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).