4-bromo-N-[2-(diethylcarbamoylamino)ethyl]benzamide

C14H20BrN3O2 — CID 108571340

IUPAC4-bromo-N-[2-(diethylcarbamoylamino)ethyl]benzamide
SMILESCCN(CC)C(=O)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrN3O2/c1-3-18(4-2)14(20)17-10-9-16-13(19)11-5-7-12(15)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyZSXMWNYURXWVAP-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.23
Rot. Bonds6

About 4-bromo-N-[2-(diethylcarbamoylamino)ethyl]benzamide

4-bromo-N-[2-(diethylcarbamoylamino)ethyl]benzamide (PubChem CID 108571340) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 4-bromo-N-[2-(diethylcarbamoylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(diethylcarbamoylamino)ethyl]benzamide
PubChem CID108571340
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name4-bromo-N-[2-(diethylcarbamoylamino)ethyl]benzamide
SMILESCCN(CC)C(=O)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrN3O2/c1-3-18(4-2)14(20)17-10-9-16-13(19)11-5-7-12(15)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyZSXMWNYURXWVAP-UHFFFAOYSA-N
XLogP2.23
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylcarbamoylamino)ethyl]-4-methylbenzamide
CID 108570702
3,4-dichloro-N-[2-(diethylcarbamoylamino)ethyl]benzamide
CID 108570671
4-bromo-N-[2-(propylamino)ethyl]benzamide
CID 62658628
4-bromo-N-pentylbenzamide
CID 4167913
4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide
CID 47322695
4-bromo-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62657874
4-bromo-N-hexadecylbenzamide
CID 54791037
N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]-4-bromobenzamide
CID 119299513
N-[2-(2-aminopentanoylamino)ethyl]-4-bromobenzamide
CID 119299531
4-bromo-N-[(dimethylamino)methyl]benzamide
CID 86084577
4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide
CID 110917998
N-[2-[(4-bromobenzoyl)amino]ethyl]-3,5-dimethoxybenzamide
CID 108539326

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(diethylcarbamoylamino)ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-(diethylcarbamoylamino)ethyl]benzamide (CID 108571340) is 4-bromo-N-[2-(diethylcarbamoylamino)ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-(diethylcarbamoylamino)ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-(diethylcarbamoylamino)ethyl]benzamide is CCN(CC)C(=O)NCCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(diethylcarbamoylamino)ethyl]benzamide?
The InChIKey is ZSXMWNYURXWVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-3-18(4-2)14(20)17-10-9-16-13(19)11-5-7-12(15)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,16,19)(H,17,20).
What are the key properties of 4-bromo-N-[2-(diethylcarbamoylamino)ethyl]benzamide?
4-bromo-N-[2-(diethylcarbamoylamino)ethyl]benzamide has a molecular weight of 342.24 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(diethylcarbamoylamino)ethyl]benzamide is sourced from PubChem (CID 108571340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).