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

C13H18BrN3O2 — CID 103914228

IUPAC2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-3-methylbutanamide
SMILESCC(C)C(NCC(=O)Nc1cccc(Br)c1)C(N)=O
InChIInChI=1S/C13H18BrN3O2/c1-8(2)12(13(15)19)16-7-11(18)17-10-5-3-4-9(14)6-10/h3-6,8,12,16H,7H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyNCKWCFNEXJXARP-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.49
Rot. Bonds6

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

2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-3-methylbutanamide (PubChem CID 103914228) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-3-methylbutanamide
PubChem CID103914228
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-3-methylbutanamide
SMILESCC(C)C(NCC(=O)Nc1cccc(Br)c1)C(N)=O
InChIInChI=1S/C13H18BrN3O2/c1-8(2)12(13(15)19)16-7-11(18)17-10-5-3-4-9(14)6-10/h3-6,8,12,16H,7H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyNCKWCFNEXJXARP-UHFFFAOYSA-N
XLogP1.49
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-anilino-2-oxoethyl)amino]-3-methylbutanamide
CID 103914138
N-(3-bromophenyl)-2-(pent-1-yn-3-ylamino)acetamide
CID 106229271
2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-ethylpropanamide
CID 60696138
N-(3-bromophenyl)-2-(2-methylbutylamino)acetamide
CID 62693083
2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-N-tert-butylpropanamide
CID 115745368
3-[[2-(propan-2-ylamino)acetyl]amino]benzamide
CID 54817579
N-(3-bromophenyl)-2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]acetamide
CID 81352967
N-(3-bromophenyl)-2-(hex-5-yn-3-ylamino)acetamide
CID 113477360
N-(3-bromophenyl)-2-(3-methylbutylamino)acetamide
CID 28576518
N-(3-bromophenyl)-4-methyl-3-oxopentanamide
CID 134357858
2-(aminomethyl)-N-(3-bromophenyl)-3-methylbutanamide
CID 65226098
N-[2-(3-bromoanilino)-2-oxoethyl]propanamide
CID 113000509

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-3-methylbutanamide?
The IUPAC name of 2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-3-methylbutanamide (CID 103914228) is 2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-3-methylbutanamide.
What is the SMILES notation for 2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-3-methylbutanamide?
The canonical SMILES for 2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-3-methylbutanamide is CC(C)C(NCC(=O)Nc1cccc(Br)c1)C(N)=O.
What is the InChIKey of 2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-3-methylbutanamide?
The InChIKey is NCKWCFNEXJXARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-8(2)12(13(15)19)16-7-11(18)17-10-5-3-4-9(14)6-10/h3-6,8,12,16H,7H2,1-2H3,(H2,15,19)(H,17,18).
What are the key properties of 2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-3-methylbutanamide?
2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-3-methylbutanamide has a molecular weight of 328.21 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromoanilino)-2-oxoethyl]amino]-3-methylbutanamide is sourced from PubChem (CID 103914228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).