2-bromo-N-[3-[4-[(2R)-butan-2-yl]anilino]-3-oxopropyl]-2-methylpropanamide

C17H25BrN2O2 — CID 40803185

IUPAC2-bromo-N-[3-[4-[(2R)-butan-2-yl]anilino]-3-oxopropyl]-2-methylpropanamide
SMILESCC[C@@H](C)c1ccc(NC(=O)CCNC(=O)C(C)(C)Br)cc1
InChIInChI=1S/C17H25BrN2O2/c1-5-12(2)13-6-8-14(9-7-13)20-15(21)10-11-19-16(22)17(3,4)18/h6-9,12H,5,10-11H2,1-4H3,(H,19,22)(H,20,21)/t12-/m1/s1
InChIKeyYFWAKTUQLXGDSZ-GFCCVEGCSA-N
MW369.30 g/mol
LogP3.82
Rot. Bonds7

About 2-bromo-N-[3-[4-[(2R)-butan-2-yl]anilino]-3-oxopropyl]-2-methylpropanamide

2-bromo-N-[3-[4-[(2R)-butan-2-yl]anilino]-3-oxopropyl]-2-methylpropanamide (PubChem CID 40803185) has the molecular formula C17H25BrN2O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is 2-bromo-N-[3-[4-[(2R)-butan-2-yl]anilino]-3-oxopropyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-bromo-N-[3-[4-[(2R)-butan-2-yl]anilino]-3-oxopropyl]-2-methylpropanamide
PubChem CID40803185
Molecular FormulaC17H25BrN2O2
Molecular Weight369.30 g/mol
Exact Mass368.11
IUPAC Name2-bromo-N-[3-[4-[(2R)-butan-2-yl]anilino]-3-oxopropyl]-2-methylpropanamide
SMILESCC[C@@H](C)c1ccc(NC(=O)CCNC(=O)C(C)(C)Br)cc1
InChIInChI=1S/C17H25BrN2O2/c1-5-12(2)13-6-8-14(9-7-13)20-15(21)10-11-19-16(22)17(3,4)18/h6-9,12H,5,10-11H2,1-4H3,(H,19,22)(H,20,21)/t12-/m1/s1
InChIKeyYFWAKTUQLXGDSZ-GFCCVEGCSA-N
XLogP3.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2R)-butan-2-yl]phenyl]-2-chloroacetamide
CID 2384376
N-(4-butan-2-ylphenyl)tetradecanamide
CID 4191696
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734152
2-amino-N-(4-butan-2-ylphenyl)acetamide
CID 43218233
ethyl 4-(4-butan-2-ylanilino)-4-oxobutanoate
CID 60637740
N-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111094948
1-(4-butan-2-ylphenyl)-3-tert-butylurea
CID 6471062
2-(4-bromophenyl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 7299572
N-[4-[(2R)-butan-2-yl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 1300800
N-(4-butan-2-ylphenyl)-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide
CID 16574720
N-(4-butan-2-ylphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16592019
N-[3-(4-bromoanilino)-3-oxopropyl]-3-(4-fluorophenyl)butanamide
CID 55952744

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[4-[(2R)-butan-2-yl]anilino]-3-oxopropyl]-2-methylpropanamide?
The IUPAC name of 2-bromo-N-[3-[4-[(2R)-butan-2-yl]anilino]-3-oxopropyl]-2-methylpropanamide (CID 40803185) is 2-bromo-N-[3-[4-[(2R)-butan-2-yl]anilino]-3-oxopropyl]-2-methylpropanamide.
What is the SMILES notation for 2-bromo-N-[3-[4-[(2R)-butan-2-yl]anilino]-3-oxopropyl]-2-methylpropanamide?
The canonical SMILES for 2-bromo-N-[3-[4-[(2R)-butan-2-yl]anilino]-3-oxopropyl]-2-methylpropanamide is CC[C@@H](C)c1ccc(NC(=O)CCNC(=O)C(C)(C)Br)cc1.
What is the InChIKey of 2-bromo-N-[3-[4-[(2R)-butan-2-yl]anilino]-3-oxopropyl]-2-methylpropanamide?
The InChIKey is YFWAKTUQLXGDSZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H25BrN2O2/c1-5-12(2)13-6-8-14(9-7-13)20-15(21)10-11-19-16(22)17(3,4)18/h6-9,12H,5,10-11H2,1-4H3,(H,19,22)(H,20,21)/t12-/m1/s1.
What are the key properties of 2-bromo-N-[3-[4-[(2R)-butan-2-yl]anilino]-3-oxopropyl]-2-methylpropanamide?
2-bromo-N-[3-[4-[(2R)-butan-2-yl]anilino]-3-oxopropyl]-2-methylpropanamide has a molecular weight of 369.30 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[4-[(2R)-butan-2-yl]anilino]-3-oxopropyl]-2-methylpropanamide is sourced from PubChem (CID 40803185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).