N-[2-(3-aminopropylamino)-2-oxoethyl]-3-bromobenzamide

C12H16BrN3O2 — CID 119405892

IUPACN-[2-(3-aminopropylamino)-2-oxoethyl]-3-bromobenzamide
SMILESNCCCNC(=O)CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C12H16BrN3O2/c13-10-4-1-3-9(7-10)12(18)16-8-11(17)15-6-2-5-14/h1,3-4,7H,2,5-6,8,14H2,(H,15,17)(H,16,18)
InChIKeyJNHOIUCBUMFHPG-UHFFFAOYSA-N
MW314.18 g/mol
LogP0.64
Rot. Bonds6

About N-[2-(3-aminopropylamino)-2-oxoethyl]-3-bromobenzamide

N-[2-(3-aminopropylamino)-2-oxoethyl]-3-bromobenzamide (PubChem CID 119405892) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is N-[2-(3-aminopropylamino)-2-oxoethyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[2-(3-aminopropylamino)-2-oxoethyl]-3-bromobenzamide
PubChem CID119405892
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC NameN-[2-(3-aminopropylamino)-2-oxoethyl]-3-bromobenzamide
SMILESNCCCNC(=O)CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C12H16BrN3O2/c13-10-4-1-3-9(7-10)12(18)16-8-11(17)15-6-2-5-14/h1,3-4,7H,2,5-6,8,14H2,(H,15,17)(H,16,18)
InChIKeyJNHOIUCBUMFHPG-UHFFFAOYSA-N
XLogP0.64
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide
CID 119312115
N-(8-aminooctyl)-3-bromobenzamide
CID 54790956
3-bromo-N-[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl]benzamide
CID 27828795
3-bromo-N-[2-(3-methylbutylamino)-2-oxoethyl]benzamide
CID 51162907
3-bromo-N-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]benzamide;hydrochloride
CID 119505849
3-bromo-N-[2-[3-(cyclopropylmethoxy)propylamino]-2-oxoethyl]benzamide
CID 18120944
N-[2-(3-aminopropylamino)-2-oxoethyl]-3,4-dichlorobenzamide;hydrochloride
CID 119405889
3-bromo-N-[2-(2-ethylbutylamino)-2-oxoethyl]benzamide
CID 115613542
N-[2-(1-aminohexan-2-ylamino)-2-oxoethyl]-3-bromobenzamide
CID 119665856
3-bromo-N-(5-hydroxypentyl)benzamide
CID 107317897
3-bromo-N-dodecylbenzamide
CID 603918
3-bromo-N-[2-(butan-2-ylamino)-2-oxoethyl]benzamide
CID 46521709

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminopropylamino)-2-oxoethyl]-3-bromobenzamide?
The IUPAC name of N-[2-(3-aminopropylamino)-2-oxoethyl]-3-bromobenzamide (CID 119405892) is N-[2-(3-aminopropylamino)-2-oxoethyl]-3-bromobenzamide.
What is the SMILES notation for N-[2-(3-aminopropylamino)-2-oxoethyl]-3-bromobenzamide?
The canonical SMILES for N-[2-(3-aminopropylamino)-2-oxoethyl]-3-bromobenzamide is NCCCNC(=O)CNC(=O)c1cccc(Br)c1.
What is the InChIKey of N-[2-(3-aminopropylamino)-2-oxoethyl]-3-bromobenzamide?
The InChIKey is JNHOIUCBUMFHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c13-10-4-1-3-9(7-10)12(18)16-8-11(17)15-6-2-5-14/h1,3-4,7H,2,5-6,8,14H2,(H,15,17)(H,16,18).
What are the key properties of N-[2-(3-aminopropylamino)-2-oxoethyl]-3-bromobenzamide?
N-[2-(3-aminopropylamino)-2-oxoethyl]-3-bromobenzamide has a molecular weight of 314.18 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminopropylamino)-2-oxoethyl]-3-bromobenzamide is sourced from PubChem (CID 119405892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).