N-[2-(2-aminopentanoylamino)ethyl]-4-bromobenzamide

C14H20BrN3O2 — CID 119299531

IUPACN-[2-(2-aminopentanoylamino)ethyl]-4-bromobenzamide
SMILESCCCC(N)C(=O)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrN3O2/c1-2-3-12(16)14(20)18-9-8-17-13(19)10-4-6-11(15)7-5-10/h4-7,12H,2-3,8-9,16H2,1H3,(H,17,19)(H,18,20)
InChIKeyQOAQFSNTOBMAIS-UHFFFAOYSA-N
MW342.24 g/mol
LogP1.42
Rot. Bonds7

About N-[2-(2-aminopentanoylamino)ethyl]-4-bromobenzamide

N-[2-(2-aminopentanoylamino)ethyl]-4-bromobenzamide (PubChem CID 119299531) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is N-[2-(2-aminopentanoylamino)ethyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[2-(2-aminopentanoylamino)ethyl]-4-bromobenzamide
PubChem CID119299531
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC NameN-[2-(2-aminopentanoylamino)ethyl]-4-bromobenzamide
SMILESCCCC(N)C(=O)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrN3O2/c1-2-3-12(16)14(20)18-9-8-17-13(19)10-4-6-11(15)7-5-10/h4-7,12H,2-3,8-9,16H2,1H3,(H,17,19)(H,18,20)
InChIKeyQOAQFSNTOBMAIS-UHFFFAOYSA-N
XLogP1.42
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]-4-bromobenzamide
CID 119299513
N-[3-(2-aminopentanoylamino)propyl]-3-bromobenzamide;hydrochloride
CID 119312108
4-bromo-N-[2-(propylamino)ethyl]benzamide
CID 62658628
(2R)-2-amino-N-(4-bromophenyl)pentanamide
CID 103793741
4-bromo-N-pentylbenzamide
CID 4167913
4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide
CID 47322695
(2R)-2-amino-N-[2-(4-bromophenyl)propan-2-yl]pentanamide
CID 113264007
4-bromo-N-hexadecylbenzamide
CID 54791037
4-bromo-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62657874
4-(2-aminopentanoylamino)-N-(2-phenylethyl)benzamide
CID 119303509
2-amino-N-propylpentanamide
CID 43649977
4-bromo-N-[2-(diethylcarbamoylamino)ethyl]benzamide
CID 108571340

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminopentanoylamino)ethyl]-4-bromobenzamide?
The IUPAC name of N-[2-(2-aminopentanoylamino)ethyl]-4-bromobenzamide (CID 119299531) is N-[2-(2-aminopentanoylamino)ethyl]-4-bromobenzamide.
What is the SMILES notation for N-[2-(2-aminopentanoylamino)ethyl]-4-bromobenzamide?
The canonical SMILES for N-[2-(2-aminopentanoylamino)ethyl]-4-bromobenzamide is CCCC(N)C(=O)NCCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(2-aminopentanoylamino)ethyl]-4-bromobenzamide?
The InChIKey is QOAQFSNTOBMAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-2-3-12(16)14(20)18-9-8-17-13(19)10-4-6-11(15)7-5-10/h4-7,12H,2-3,8-9,16H2,1H3,(H,17,19)(H,18,20).
What are the key properties of N-[2-(2-aminopentanoylamino)ethyl]-4-bromobenzamide?
N-[2-(2-aminopentanoylamino)ethyl]-4-bromobenzamide has a molecular weight of 342.24 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminopentanoylamino)ethyl]-4-bromobenzamide is sourced from PubChem (CID 119299531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).