3-bromo-4-tert-butyl-N-heptylbenzamide

C18H28BrNO — CID 3399174

IUPAC3-bromo-4-tert-butyl-N-heptylbenzamide
SMILESCCCCCCCNC(=O)c1ccc(C(C)(C)C)c(Br)c1
InChIInChI=1S/C18H28BrNO/c1-5-6-7-8-9-12-20-17(21)14-10-11-15(16(19)13-14)18(2,3)4/h10-11,13H,5-9,12H2,1-4H3,(H,20,21)
InChIKeyCCYAZLLCPLNBCA-UHFFFAOYSA-N
MW354.33 g/mol
LogP5.45
Rot. Bonds7

About 3-bromo-4-tert-butyl-N-heptylbenzamide

3-bromo-4-tert-butyl-N-heptylbenzamide (PubChem CID 3399174) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is 3-bromo-4-tert-butyl-N-heptylbenzamide.

Molecular Properties

Compound Name3-bromo-4-tert-butyl-N-heptylbenzamide
PubChem CID3399174
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC Name3-bromo-4-tert-butyl-N-heptylbenzamide
SMILESCCCCCCCNC(=O)c1ccc(C(C)(C)C)c(Br)c1
InChIInChI=1S/C18H28BrNO/c1-5-6-7-8-9-12-20-17(21)14-10-11-15(16(19)13-14)18(2,3)4/h10-11,13H,5-9,12H2,1-4H3,(H,20,21)
InChIKeyCCYAZLLCPLNBCA-UHFFFAOYSA-N
XLogP5.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-nonylbenzamide
CID 4642451
3-bromo-4-methoxy-N-pentylbenzamide
CID 60660286
4-bromo-N-hexadecylbenzamide
CID 54791037
3-bromo-N-dodecylbenzamide
CID 603918
N-hexyl-3,4-dimethylbenzamide
CID 4523484
CID 131885807
CID 131885807
4-bromo-N-pentylbenzamide
CID 4167913
4-amino-3-methyl-N-octylbenzamide
CID 115565914
3,4-diamino-N-dodecylbenzamide
CID 22411166
3,4-difluoro-N-heptylbenzamide
CID 91717416
4-tert-butyl-N-[6-[(4-tert-butylbenzoyl)amino]hexyl]benzamide
CID 3415356
3-bromo-N-[8-[(3-bromo-4-ethoxybenzoyl)amino]octyl]-4-ethoxybenzamide
CID 17233431

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-tert-butyl-N-heptylbenzamide?
The IUPAC name of 3-bromo-4-tert-butyl-N-heptylbenzamide (CID 3399174) is 3-bromo-4-tert-butyl-N-heptylbenzamide.
What is the SMILES notation for 3-bromo-4-tert-butyl-N-heptylbenzamide?
The canonical SMILES for 3-bromo-4-tert-butyl-N-heptylbenzamide is CCCCCCCNC(=O)c1ccc(C(C)(C)C)c(Br)c1.
What is the InChIKey of 3-bromo-4-tert-butyl-N-heptylbenzamide?
The InChIKey is CCYAZLLCPLNBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-5-6-7-8-9-12-20-17(21)14-10-11-15(16(19)13-14)18(2,3)4/h10-11,13H,5-9,12H2,1-4H3,(H,20,21).
What are the key properties of 3-bromo-4-tert-butyl-N-heptylbenzamide?
3-bromo-4-tert-butyl-N-heptylbenzamide has a molecular weight of 354.33 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-tert-butyl-N-heptylbenzamide is sourced from PubChem (CID 3399174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).