N-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide

C14H20BrN3O2 — CID 119312115

IUPACN-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide
SMILESNCCCC(=O)NCCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H20BrN3O2/c15-12-5-1-4-11(10-12)14(20)18-9-3-8-17-13(19)6-2-7-16/h1,4-5,10H,2-3,6-9,16H2,(H,17,19)(H,18,20)
InChIKeySEBSQYBSTIROGB-UHFFFAOYSA-N
MW342.24 g/mol
LogP1.42
Rot. Bonds8

About N-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide

N-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide (PubChem CID 119312115) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is N-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide
PubChem CID119312115
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC NameN-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide
SMILESNCCCC(=O)NCCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H20BrN3O2/c15-12-5-1-4-11(10-12)14(20)18-9-3-8-17-13(19)6-2-7-16/h1,4-5,10H,2-3,6-9,16H2,(H,17,19)(H,18,20)
InChIKeySEBSQYBSTIROGB-UHFFFAOYSA-N
XLogP1.42
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
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-(8-aminooctyl)-3-bromobenzamide
CID 54790956
N-[2-(3-aminopropylamino)-2-oxoethyl]-3-bromobenzamide
CID 119405892
3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide
CID 60622420
3-bromo-N-[2-(4-oxopentanoylamino)ethyl]benzamide
CID 108539699
4-bromo-N-[3-[(3-bromobenzoyl)amino]propyl]-3-fluorobenzamide
CID 60622543
3-bromo-N-dodecylbenzamide
CID 603918
3-bromo-N-(5-hydroxypentyl)benzamide
CID 107317897
4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride
CID 119301997
N-[2-[4-(3-acetylphenoxy)butanoylamino]ethyl]-3-bromobenzamide
CID 60615622
N-[3-(3-aminopropylamino)-3-oxopropyl]-4-bromobenzamide;hydrochloride
CID 119408124
N-[2-(7-aminoheptanoylamino)ethyl]-4-bromobenzamide
CID 119741967
N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide
CID 119763919

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide?
The IUPAC name of N-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide (CID 119312115) is N-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide.
What is the SMILES notation for N-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide?
The canonical SMILES for N-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide is NCCCC(=O)NCCCNC(=O)c1cccc(Br)c1.
What is the InChIKey of N-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide?
The InChIKey is SEBSQYBSTIROGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c15-12-5-1-4-11(10-12)14(20)18-9-3-8-17-13(19)6-2-7-16/h1,4-5,10H,2-3,6-9,16H2,(H,17,19)(H,18,20).
What are the key properties of N-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide?
N-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide has a molecular weight of 342.24 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide is sourced from PubChem (CID 119312115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).