N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide

C50H84N2O3 — CID 44665422

IUPACN-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(Oc2ccc(C(=O)NCCCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C50H84N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-51-49(53)45-35-39-47(40-36-45)55-48-41-37-46(38-42-48)50(54)52-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34,43-44H2,1-2H3,(H,51,53)(H,52,54)
InChIKeyLSWXWBGYJJHFNB-UHFFFAOYSA-N
MW761.23 g/mol
LogP15.46
Rot. Bonds38

About N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide

N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide (PubChem CID 44665422) has the molecular formula C50H84N2O3 and a molecular weight of 761.23 g/mol. Its IUPAC name is N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide.

Molecular Properties

Compound NameN-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide
PubChem CID44665422
Molecular FormulaC50H84N2O3
Molecular Weight761.23 g/mol
Exact Mass760.65
IUPAC NameN-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1ccc(Oc2ccc(C(=O)NCCCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C50H84N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-51-49(53)45-35-39-47(40-36-45)55-48-41-37-46(38-42-48)50(54)52-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34,43-44H2,1-2H3,(H,51,53)(H,52,54)
InChIKeyLSWXWBGYJJHFNB-UHFFFAOYSA-N
XLogP15.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.23
LogP ≤ 515.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-4-methoxy(11C)benzamide
CID 177422178
4-butoxy-N-hexadecylbenzamide
CID 4936106
4-methoxy-N-nonylbenzamide
CID 3557385
N-decyl-4-ethoxybenzamide
CID 4123784
4-methoxy-N-pentylbenzamide
CID 3113360
N-heptyl-4-propan-2-yloxybenzamide
CID 4951873
[4-(pentylcarbamoyl)phenyl] acetate
CID 3357255
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
CID 131885807
CID 131885807
N-decyl-4-hydroxybenzamide
CID 15277871
N-decyl-4-sulfanylbenzamide
CID 107032455

Frequently Asked Questions

What is the IUPAC name of N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide?
The IUPAC name of N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide (CID 44665422) is N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide.
What is the SMILES notation for N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide?
The canonical SMILES for N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide is CCCCCCCCCCCCCCCCCCNC(=O)c1ccc(Oc2ccc(C(=O)NCCCCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide?
The InChIKey is LSWXWBGYJJHFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H84N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-51-49(53)45-35-39-47(40-36-45)55-48-41-37-46(38-42-48)50(54)52-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34,43-44H2,1-2H3,(H,51,53)(H,52,54).
What are the key properties of N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide?
N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide has a molecular weight of 761.23 g/mol, XLogP of 15.46, 38 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide is sourced from PubChem (CID 44665422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).