3-[[2-(2-bromoanilino)-2-oxoethyl]amino]butanamide

C12H16BrN3O2 — CID 115572702

IUPAC3-[[2-(2-bromoanilino)-2-oxoethyl]amino]butanamide
SMILESCC(CC(N)=O)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C12H16BrN3O2/c1-8(6-11(14)17)15-7-12(18)16-10-5-3-2-4-9(10)13/h2-5,8,15H,6-7H2,1H3,(H2,14,17)(H,16,18)
InChIKeyDVQPGIVQZIDDIO-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.24
Rot. Bonds6

About 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]butanamide

3-[[2-(2-bromoanilino)-2-oxoethyl]amino]butanamide (PubChem CID 115572702) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]butanamide.

Molecular Properties

Compound Name3-[[2-(2-bromoanilino)-2-oxoethyl]amino]butanamide
PubChem CID115572702
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name3-[[2-(2-bromoanilino)-2-oxoethyl]amino]butanamide
SMILESCC(CC(N)=O)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C12H16BrN3O2/c1-8(6-11(14)17)15-7-12(18)16-10-5-3-2-4-9(10)13/h2-5,8,15H,6-7H2,1H3,(H2,14,17)(H,16,18)
InChIKeyDVQPGIVQZIDDIO-UHFFFAOYSA-N
XLogP1.24
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 ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]propanoate
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CID 102905582
N-(3-bromo-2-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 107625152
3-amino-N-(2-bromophenyl)-3-sulfanylidenepropanamide
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N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]butanamide?
The IUPAC name of 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]butanamide (CID 115572702) is 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]butanamide.
What is the SMILES notation for 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]butanamide?
The canonical SMILES for 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]butanamide is CC(CC(N)=O)NCC(=O)Nc1ccccc1Br.
What is the InChIKey of 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]butanamide?
The InChIKey is DVQPGIVQZIDDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-8(6-11(14)17)15-7-12(18)16-10-5-3-2-4-9(10)13/h2-5,8,15H,6-7H2,1H3,(H2,14,17)(H,16,18).
What are the key properties of 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]butanamide?
3-[[2-(2-bromoanilino)-2-oxoethyl]amino]butanamide has a molecular weight of 314.18 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]butanamide is sourced from PubChem (CID 115572702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).