2-bromo-N-dodecyl-N-ethylbenzamide

C21H34BrNO — CID 91728318

IUPAC2-bromo-N-dodecyl-N-ethylbenzamide
SMILESCCCCCCCCCCCCN(CC)C(=O)c1ccccc1Br
InChIInChI=1S/C21H34BrNO/c1-3-5-6-7-8-9-10-11-12-15-18-23(4-2)21(24)19-16-13-14-17-20(19)22/h13-14,16-17H,3-12,15,18H2,1-2H3
InChIKeyCXOPPVRTXKOIOO-UHFFFAOYSA-N
MW396.41 g/mol
LogP6.83
Rot. Bonds13

About 2-bromo-N-dodecyl-N-ethylbenzamide

2-bromo-N-dodecyl-N-ethylbenzamide (PubChem CID 91728318) has the molecular formula C21H34BrNO and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-bromo-N-dodecyl-N-ethylbenzamide.

Molecular Properties

Compound Name2-bromo-N-dodecyl-N-ethylbenzamide
PubChem CID91728318
Molecular FormulaC21H34BrNO
Molecular Weight396.41 g/mol
Exact Mass395.18
IUPAC Name2-bromo-N-dodecyl-N-ethylbenzamide
SMILESCCCCCCCCCCCCN(CC)C(=O)c1ccccc1Br
InChIInChI=1S/C21H34BrNO/c1-3-5-6-7-8-9-10-11-12-15-18-23(4-2)21(24)19-16-13-14-17-20(19)22/h13-14,16-17H,3-12,15,18H2,1-2H3
InChIKeyCXOPPVRTXKOIOO-UHFFFAOYSA-N
XLogP6.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.41
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-butyl-N-ethylbenzamide
CID 2164030
2-bromo-N,N-dibutylbenzamide
CID 2843235
2-hydroxy-N,N-dioctadecylbenzamide
CID 58731350
N-butyl-2-chloro-N-ethylbenzamide
CID 2164666
2-methyl-N,N-dipentylbenzamide
CID 4576290
N-(2-amino-2-oxoethyl)-2-bromo-N-ethylbenzamide
CID 103102660
2-bromo-N-ethyl-N-(2-pyridin-4-ylethyl)benzamide
CID 110755663
2-[(2-bromobenzoyl)-propylamino]acetic acid
CID 61011660
N-butyl-N-ethyl-2-(methylamino)benzamide
CID 61377458
3-bromo-N-[3-(diethylamino)propyl]-N-ethyl-2-methylbenzamide
CID 102993518
2-bromo-N-ethyl-N-methylbenzamide
CID 43243486
2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid
CID 60949991

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-dodecyl-N-ethylbenzamide?
The IUPAC name of 2-bromo-N-dodecyl-N-ethylbenzamide (CID 91728318) is 2-bromo-N-dodecyl-N-ethylbenzamide.
What is the SMILES notation for 2-bromo-N-dodecyl-N-ethylbenzamide?
The canonical SMILES for 2-bromo-N-dodecyl-N-ethylbenzamide is CCCCCCCCCCCCN(CC)C(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-dodecyl-N-ethylbenzamide?
The InChIKey is CXOPPVRTXKOIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BrNO/c1-3-5-6-7-8-9-10-11-12-15-18-23(4-2)21(24)19-16-13-14-17-20(19)22/h13-14,16-17H,3-12,15,18H2,1-2H3.
What are the key properties of 2-bromo-N-dodecyl-N-ethylbenzamide?
2-bromo-N-dodecyl-N-ethylbenzamide has a molecular weight of 396.41 g/mol, XLogP of 6.83, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-dodecyl-N-ethylbenzamide is sourced from PubChem (CID 91728318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).