5-[[2-(3-bromoanilino)-2-oxoethyl]amino]pentanamide

C13H18BrN3O2 — CID 106237194

IUPAC5-[[2-(3-bromoanilino)-2-oxoethyl]amino]pentanamide
SMILESNC(=O)CCCCNCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C13H18BrN3O2/c14-10-4-3-5-11(8-10)17-13(19)9-16-7-2-1-6-12(15)18/h3-5,8,16H,1-2,6-7,9H2,(H2,15,18)(H,17,19)
InChIKeyBNJPLJLFJDCALI-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.63
Rot. Bonds8

About 5-[[2-(3-bromoanilino)-2-oxoethyl]amino]pentanamide

5-[[2-(3-bromoanilino)-2-oxoethyl]amino]pentanamide (PubChem CID 106237194) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-[[2-(3-bromoanilino)-2-oxoethyl]amino]pentanamide.

Molecular Properties

Compound Name5-[[2-(3-bromoanilino)-2-oxoethyl]amino]pentanamide
PubChem CID106237194
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name5-[[2-(3-bromoanilino)-2-oxoethyl]amino]pentanamide
SMILESNC(=O)CCCCNCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C13H18BrN3O2/c14-10-4-3-5-11(8-10)17-13(19)9-16-7-2-1-6-12(15)18/h3-5,8,16H,1-2,6-7,9H2,(H2,15,18)(H,17,19)
InChIKeyBNJPLJLFJDCALI-UHFFFAOYSA-N
XLogP1.63
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.63
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

5-[[2-(3-methylanilino)-2-oxoethyl]amino]pentanamide
CID 106237407
5-[(2-anilino-2-oxoethyl)amino]pentanamide
CID 106237405
5-[[2-(3-methoxyanilino)-2-oxoethyl]amino]pentanamide
CID 106237534
N-(3-bromophenyl)-2-(4-methylpentylamino)acetamide
CID 54914213
3-[[2-(3-methylanilino)-2-oxoethyl]amino]propanamide
CID 43553539
N-(3-bromophenyl)-2-[3-(methanesulfonamido)propylamino]acetamide
CID 103820248
N-(3-bromophenyl)-2-(3-methylbutylamino)acetamide
CID 28576518
N-(3-bromophenyl)-3-(butylamino)propanamide
CID 109012514
N-(3-bromophenyl)-2-[2-(4-fluorophenyl)ethylamino]acetamide
CID 29271657
7-amino-N-(3-bromophenyl)heptanamide;hydrochloride
CID 119670373
N-(3-bromophenyl)-2-(2-methylprop-2-enylamino)acetamide
CID 115745377
2-(4-hydroxybutylamino)-N-(3-methylphenyl)acetamide
CID 103820281

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-bromoanilino)-2-oxoethyl]amino]pentanamide?
The IUPAC name of 5-[[2-(3-bromoanilino)-2-oxoethyl]amino]pentanamide (CID 106237194) is 5-[[2-(3-bromoanilino)-2-oxoethyl]amino]pentanamide.
What is the SMILES notation for 5-[[2-(3-bromoanilino)-2-oxoethyl]amino]pentanamide?
The canonical SMILES for 5-[[2-(3-bromoanilino)-2-oxoethyl]amino]pentanamide is NC(=O)CCCCNCC(=O)Nc1cccc(Br)c1.
What is the InChIKey of 5-[[2-(3-bromoanilino)-2-oxoethyl]amino]pentanamide?
The InChIKey is BNJPLJLFJDCALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c14-10-4-3-5-11(8-10)17-13(19)9-16-7-2-1-6-12(15)18/h3-5,8,16H,1-2,6-7,9H2,(H2,15,18)(H,17,19).
What are the key properties of 5-[[2-(3-bromoanilino)-2-oxoethyl]amino]pentanamide?
5-[[2-(3-bromoanilino)-2-oxoethyl]amino]pentanamide has a molecular weight of 328.21 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-bromoanilino)-2-oxoethyl]amino]pentanamide is sourced from PubChem (CID 106237194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).