4-(3-bromophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide

C16H23BrN2O3 — CID 9475836

IUPAC4-(3-bromophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
SMILESCC(C)NC(=O)CN(C)C(=O)CCCOc1cccc(Br)c1
InChIInChI=1S/C16H23BrN2O3/c1-12(2)18-15(20)11-19(3)16(21)8-5-9-22-14-7-4-6-13(17)10-14/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H,18,20)
InChIKeyIIKGDGMJVCYAQU-UHFFFAOYSA-N
MW371.28 g/mol
LogP2.59
Rot. Bonds8

About 4-(3-bromophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide

4-(3-bromophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide (PubChem CID 9475836) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide.

Molecular Properties

Compound Name4-(3-bromophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
PubChem CID9475836
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name4-(3-bromophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
SMILESCC(C)NC(=O)CN(C)C(=O)CCCOc1cccc(Br)c1
InChIInChI=1S/C16H23BrN2O3/c1-12(2)18-15(20)11-19(3)16(21)8-5-9-22-14-7-4-6-13(17)10-14/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H,18,20)
InChIKeyIIKGDGMJVCYAQU-UHFFFAOYSA-N
XLogP2.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 61138990
4-(3-bromophenoxy)-N-butan-2-ylbutanamide
CID 112759657
1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea
CID 47329489
4-(3-bromophenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide
CID 55344255
2-[[2-(4-bromophenoxy)acetyl]-methylamino]-N-propan-2-ylacetamide
CID 9475634
(2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136254
2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid
CID 60832392
3-(3-bromophenoxy)-N-(2-hydroxy-2-methylpropyl)-N-methylpropanamide
CID 79381655
2-[[2-(3-bromophenoxy)acetyl]-methylamino]-N-tert-butylacetamide
CID 9193534
4-(3-bromophenoxy)-N-tert-butylbutanamide
CID 112763236
N-(1-aminopropan-2-yl)-3-(3-bromophenoxy)-N-methylpropanamide
CID 119582539
3-(3-bromophenoxy)-N-(1-hydroxy-4-methylpentan-3-yl)propanamide
CID 103782567

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide?
The IUPAC name of 4-(3-bromophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide (CID 9475836) is 4-(3-bromophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide.
What is the SMILES notation for 4-(3-bromophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide?
The canonical SMILES for 4-(3-bromophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide is CC(C)NC(=O)CN(C)C(=O)CCCOc1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide?
The InChIKey is IIKGDGMJVCYAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-12(2)18-15(20)11-19(3)16(21)8-5-9-22-14-7-4-6-13(17)10-14/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H,18,20).
What are the key properties of 4-(3-bromophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide?
4-(3-bromophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide has a molecular weight of 371.28 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide is sourced from PubChem (CID 9475836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).