N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]-4-bromobenzamide

C12H16BrN3O2 — CID 119299513

IUPACN-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]-4-bromobenzamide
SMILESC[C@H](N)C(=O)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrN3O2/c1-8(14)11(17)15-6-7-16-12(18)9-2-4-10(13)5-3-9/h2-5,8H,6-7,14H2,1H3,(H,15,17)(H,16,18)/t8-/m0/s1
InChIKeyUQFADYGHENILSD-QMMMGPOBSA-N
MW314.18 g/mol
LogP0.64
Rot. Bonds5

About N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]-4-bromobenzamide

N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]-4-bromobenzamide (PubChem CID 119299513) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]-4-bromobenzamide
PubChem CID119299513
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC NameN-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]-4-bromobenzamide
SMILESC[C@H](N)C(=O)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrN3O2/c1-8(14)11(17)15-6-7-16-12(18)9-2-4-10(13)5-3-9/h2-5,8H,6-7,14H2,1H3,(H,15,17)(H,16,18)/t8-/m0/s1
InChIKeyUQFADYGHENILSD-QMMMGPOBSA-N
XLogP0.64
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 50.64
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-[[(2R)-2-aminopropanoyl]amino]ethyl]-4-fluorobenzamide
CID 119299559
4-bromo-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62657874
N-[2-(2-aminopentanoylamino)ethyl]-4-bromobenzamide
CID 119299531
4-bromo-N-[2-(propylamino)ethyl]benzamide
CID 62658628
4-bromo-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103862163
4-bromo-N-pentylbenzamide
CID 4167913
4-bromo-N-[2-(diethylcarbamoylamino)ethyl]benzamide
CID 108571340
4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide
CID 47322695
4-[[(2R)-2-aminopropanoyl]amino]-N-propylbenzamide;hydrochloride
CID 119297917
4-bromo-N-hexadecylbenzamide
CID 54791037
(2S)-2-amino-N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]propanamide;dihydrochloride
CID 18651575
4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide
CID 110917998

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]-4-bromobenzamide?
The IUPAC name of N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]-4-bromobenzamide (CID 119299513) is N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]-4-bromobenzamide.
What is the SMILES notation for N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]-4-bromobenzamide?
The canonical SMILES for N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]-4-bromobenzamide is C[C@H](N)C(=O)NCCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]-4-bromobenzamide?
The InChIKey is UQFADYGHENILSD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-8(14)11(17)15-6-7-16-12(18)9-2-4-10(13)5-3-9/h2-5,8H,6-7,14H2,1H3,(H,15,17)(H,16,18)/t8-/m0/s1.
What are the key properties of N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]-4-bromobenzamide?
N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]-4-bromobenzamide has a molecular weight of 314.18 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]-4-bromobenzamide is sourced from PubChem (CID 119299513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).