N-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide

C18H19BrN2O3 — CID 51308711

IUPACN-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide
SMILESNC(=O)C(NC(=O)CCCOc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C18H19BrN2O3/c19-14-8-4-9-15(12-14)24-11-5-10-16(22)21-17(18(20)23)13-6-2-1-3-7-13/h1-4,6-9,12,17H,5,10-11H2,(H2,20,23)(H,21,22)
InChIKeyDGHACXRJDLTAFL-UHFFFAOYSA-N
MW391.27 g/mol
LogP2.95
Rot. Bonds8

About N-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide

N-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide (PubChem CID 51308711) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is N-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide.

Molecular Properties

Compound NameN-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide
PubChem CID51308711
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC NameN-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide
SMILESNC(=O)C(NC(=O)CCCOc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C18H19BrN2O3/c19-14-8-4-9-15(12-14)24-11-5-10-16(22)21-17(18(20)23)13-6-2-1-3-7-13/h1-4,6-9,12,17H,5,10-11H2,(H2,20,23)(H,21,22)
InChIKeyDGHACXRJDLTAFL-UHFFFAOYSA-N
XLogP2.95
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate
CID 46483417
(2S)-2-[4-(3-bromophenoxy)butanoylamino]pent-4-ynamide
CID 97057354
4-(3-bromophenoxy)-N-butan-2-ylbutanamide
CID 112759657
N'-[4-(3-bromophenoxy)butanoyl]benzohydrazide
CID 7969162
2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid
CID 78910189
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-(4-methylphenoxy)propanamide
CID 95567781
4-(3-bromophenoxy)-N-tert-butylbutanamide
CID 112763236
2-[[2-(3-methylphenoxy)acetyl]amino]-2-phenylacetamide
CID 47017240
(2-amino-2-oxo-1-phenylethyl) 2-(3-bromophenoxy)acetate
CID 16595671
4-(3-bromophenoxy)-N-[cyano-(2-fluorophenyl)methyl]butanamide
CID 56514887
N-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-3,3-dimethylbutanamide
CID 95304362
(2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136254

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide?
The IUPAC name of N-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide (CID 51308711) is N-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide.
What is the SMILES notation for N-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide?
The canonical SMILES for N-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide is NC(=O)C(NC(=O)CCCOc1cccc(Br)c1)c1ccccc1.
What is the InChIKey of N-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide?
The InChIKey is DGHACXRJDLTAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c19-14-8-4-9-15(12-14)24-11-5-10-16(22)21-17(18(20)23)13-6-2-1-3-7-13/h1-4,6-9,12,17H,5,10-11H2,(H2,20,23)(H,21,22).
What are the key properties of N-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide?
N-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide has a molecular weight of 391.27 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide is sourced from PubChem (CID 51308711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).