5-bromo-N-hexadecyl-2-propoxybenzamide

C26H44BrNO2 — CID 17351360

IUPAC5-bromo-N-hexadecyl-2-propoxybenzamide
SMILESCCCCCCCCCCCCCCCCNC(=O)c1cc(Br)ccc1OCCC
InChIInChI=1S/C26H44BrNO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-26(29)24-22-23(27)18-19-25(24)30-21-4-2/h18-19,22H,3-17,20-21H2,1-2H3,(H,28,29)
InChIKeyMKFRHLBNDPGPFS-UHFFFAOYSA-N
MW482.55 g/mol
LogP8.45
Rot. Bonds19

About 5-bromo-N-hexadecyl-2-propoxybenzamide

5-bromo-N-hexadecyl-2-propoxybenzamide (PubChem CID 17351360) has the molecular formula C26H44BrNO2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 5-bromo-N-hexadecyl-2-propoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-hexadecyl-2-propoxybenzamide
PubChem CID17351360
Molecular FormulaC26H44BrNO2
Molecular Weight482.55 g/mol
Exact Mass481.26
IUPAC Name5-bromo-N-hexadecyl-2-propoxybenzamide
SMILESCCCCCCCCCCCCCCCCNC(=O)c1cc(Br)ccc1OCCC
InChIInChI=1S/C26H44BrNO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-26(29)24-22-23(27)18-19-25(24)30-21-4-2/h18-19,22H,3-17,20-21H2,1-2H3,(H,28,29)
InChIKeyMKFRHLBNDPGPFS-UHFFFAOYSA-N
XLogP8.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 58.45
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

5-bromo-N-[3-[(5-bromo-2-butoxybenzoyl)amino]propyl]-2-butoxybenzamide
CID 17350650
5-bromo-N-heptyl-2-methoxybenzamide
CID 17094234
5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide
CID 17143051
5-bromo-N-[8-[(5-bromo-2-methoxybenzoyl)amino]octyl]-2-methoxybenzamide
CID 17233433
5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071
5-bromo-2-nonoxybenzoic acid
CID 43129492
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
CID 17350069
5-bromo-2-butoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 17230348
5-bromo-2-hexoxy-N'-(2-methylbenzoyl)benzohydrazide
CID 17343483
4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid
CID 25271162
2-butoxy-N-[8-[(2-butoxybenzoyl)amino]octyl]benzamide
CID 17233378
N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide
CID 17189846

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-hexadecyl-2-propoxybenzamide?
The IUPAC name of 5-bromo-N-hexadecyl-2-propoxybenzamide (CID 17351360) is 5-bromo-N-hexadecyl-2-propoxybenzamide.
What is the SMILES notation for 5-bromo-N-hexadecyl-2-propoxybenzamide?
The canonical SMILES for 5-bromo-N-hexadecyl-2-propoxybenzamide is CCCCCCCCCCCCCCCCNC(=O)c1cc(Br)ccc1OCCC.
What is the InChIKey of 5-bromo-N-hexadecyl-2-propoxybenzamide?
The InChIKey is MKFRHLBNDPGPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44BrNO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-26(29)24-22-23(27)18-19-25(24)30-21-4-2/h18-19,22H,3-17,20-21H2,1-2H3,(H,28,29).
What are the key properties of 5-bromo-N-hexadecyl-2-propoxybenzamide?
5-bromo-N-hexadecyl-2-propoxybenzamide has a molecular weight of 482.55 g/mol, XLogP of 8.45, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-hexadecyl-2-propoxybenzamide is sourced from PubChem (CID 17351360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).