4-butoxy-N-hexadecylbenzamide

C27H47NO2 — CID 4936106

IUPAC4-butoxy-N-hexadecylbenzamide
SMILESCCCCCCCCCCCCCCCCNC(=O)c1ccc(OCCCC)cc1
InChIInChI=1S/C27H47NO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-28-27(29)25-19-21-26(22-20-25)30-24-6-4-2/h19-22H,3-18,23-24H2,1-2H3,(H,28,29)
InChIKeyCBJHGLYAIQELIJ-UHFFFAOYSA-N
MW417.68 g/mol
LogP8.08
Rot. Bonds20

About 4-butoxy-N-hexadecylbenzamide

4-butoxy-N-hexadecylbenzamide (PubChem CID 4936106) has the molecular formula C27H47NO2 and a molecular weight of 417.68 g/mol. Its IUPAC name is 4-butoxy-N-hexadecylbenzamide.

Molecular Properties

Compound Name4-butoxy-N-hexadecylbenzamide
PubChem CID4936106
Molecular FormulaC27H47NO2
Molecular Weight417.68 g/mol
Exact Mass417.36
IUPAC Name4-butoxy-N-hexadecylbenzamide
SMILESCCCCCCCCCCCCCCCCNC(=O)c1ccc(OCCCC)cc1
InChIInChI=1S/C27H47NO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-28-27(29)25-19-21-26(22-20-25)30-24-6-4-2/h19-22H,3-18,23-24H2,1-2H3,(H,28,29)
InChIKeyCBJHGLYAIQELIJ-UHFFFAOYSA-N
XLogP8.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.68
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-decyl-4-ethoxybenzamide
CID 4123784
N-butyl-4-propoxybenzamide
CID 17142951
N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide
CID 44665422
N-hexyl-4-methoxy(11C)benzamide
CID 177422178
4-methoxy-N-nonylbenzamide
CID 3557385
4-methoxy-N-pentylbenzamide
CID 3113360
N-butyl-4-[2-oxo-2-(pentylamino)ethoxy]benzamide
CID 4846679
4-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17218814
N-heptyl-4-propan-2-yloxybenzamide
CID 4951873
4-amino-N-[5-(4-aminophenoxy)pentyl]benzamide
CID 3026991
[4-(pentylcarbamoyl)phenyl] acetate
CID 3357255
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-hexadecylbenzamide?
The IUPAC name of 4-butoxy-N-hexadecylbenzamide (CID 4936106) is 4-butoxy-N-hexadecylbenzamide.
What is the SMILES notation for 4-butoxy-N-hexadecylbenzamide?
The canonical SMILES for 4-butoxy-N-hexadecylbenzamide is CCCCCCCCCCCCCCCCNC(=O)c1ccc(OCCCC)cc1.
What is the InChIKey of 4-butoxy-N-hexadecylbenzamide?
The InChIKey is CBJHGLYAIQELIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-28-27(29)25-19-21-26(22-20-25)30-24-6-4-2/h19-22H,3-18,23-24H2,1-2H3,(H,28,29).
What are the key properties of 4-butoxy-N-hexadecylbenzamide?
4-butoxy-N-hexadecylbenzamide has a molecular weight of 417.68 g/mol, XLogP of 8.08, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-hexadecylbenzamide is sourced from PubChem (CID 4936106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).