(2R)-2-bromo-N-[3-(3-ethoxyanilino)-3-oxopropyl]pentanamide

C16H23BrN2O3 — CID 40803315

IUPAC(2R)-2-bromo-N-[3-(3-ethoxyanilino)-3-oxopropyl]pentanamide
SMILESCCC[C@@H](Br)C(=O)NCCC(=O)Nc1cccc(OCC)c1
InChIInChI=1S/C16H23BrN2O3/c1-3-6-14(17)16(21)18-10-9-15(20)19-12-7-5-8-13(11-12)22-4-2/h5,7-8,11,14H,3-4,6,9-10H2,1-2H3,(H,18,21)(H,19,20)/t14-/m1/s1
InChIKeyLIMGRUUBSHEGSP-CQSZACIVSA-N
MW371.28 g/mol
LogP3.09
Rot. Bonds9

About (2R)-2-bromo-N-[3-(3-ethoxyanilino)-3-oxopropyl]pentanamide

(2R)-2-bromo-N-[3-(3-ethoxyanilino)-3-oxopropyl]pentanamide (PubChem CID 40803315) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is (2R)-2-bromo-N-[3-(3-ethoxyanilino)-3-oxopropyl]pentanamide.

Molecular Properties

Compound Name(2R)-2-bromo-N-[3-(3-ethoxyanilino)-3-oxopropyl]pentanamide
PubChem CID40803315
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name(2R)-2-bromo-N-[3-(3-ethoxyanilino)-3-oxopropyl]pentanamide
SMILESCCC[C@@H](Br)C(=O)NCCC(=O)Nc1cccc(OCC)c1
InChIInChI=1S/C16H23BrN2O3/c1-3-6-14(17)16(21)18-10-9-15(20)19-12-7-5-8-13(11-12)22-4-2/h5,7-8,11,14H,3-4,6,9-10H2,1-2H3,(H,18,21)(H,19,20)/t14-/m1/s1
InChIKeyLIMGRUUBSHEGSP-CQSZACIVSA-N
XLogP3.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-bromo-N-[3-(naphthalen-2-ylamino)-3-oxopropyl]pentanamide
CID 26584980
(2R)-2-bromo-N-[3-(4-methoxyanilino)-3-oxopropyl]pentanamide
CID 26584930
6-(3-ethoxyanilino)-6-oxohexanoic acid
CID 54866810
(2R)-2-bromo-N-[3-(3-fluoroanilino)-3-oxopropyl]butanamide
CID 40803233
N-(3-ethoxyphenyl)-3-oxobutanamide
CID 3532534
3-(3-ethoxyanilino)-3-oxopropanoic acid
CID 62231404
1-(3-ethoxyphenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 111473927
2-ethoxy-N-(3-ethoxyphenyl)acetamide
CID 61062065
(E)-N-(3-ethoxyphenyl)-2-methylbut-2-enamide
CID 134119682
(2R)-2-bromo-N-[3-(2-fluoroanilino)-3-oxopropyl]pentanamide
CID 26584951
ethyl 7-(3-ethoxyanilino)-7-oxoheptanoate
CID 139378123
(2S)-2-amino-N-[2-(3-ethoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 82963498

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-N-[3-(3-ethoxyanilino)-3-oxopropyl]pentanamide?
The IUPAC name of (2R)-2-bromo-N-[3-(3-ethoxyanilino)-3-oxopropyl]pentanamide (CID 40803315) is (2R)-2-bromo-N-[3-(3-ethoxyanilino)-3-oxopropyl]pentanamide.
What is the SMILES notation for (2R)-2-bromo-N-[3-(3-ethoxyanilino)-3-oxopropyl]pentanamide?
The canonical SMILES for (2R)-2-bromo-N-[3-(3-ethoxyanilino)-3-oxopropyl]pentanamide is CCC[C@@H](Br)C(=O)NCCC(=O)Nc1cccc(OCC)c1.
What is the InChIKey of (2R)-2-bromo-N-[3-(3-ethoxyanilino)-3-oxopropyl]pentanamide?
The InChIKey is LIMGRUUBSHEGSP-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-3-6-14(17)16(21)18-10-9-15(20)19-12-7-5-8-13(11-12)22-4-2/h5,7-8,11,14H,3-4,6,9-10H2,1-2H3,(H,18,21)(H,19,20)/t14-/m1/s1.
What are the key properties of (2R)-2-bromo-N-[3-(3-ethoxyanilino)-3-oxopropyl]pentanamide?
(2R)-2-bromo-N-[3-(3-ethoxyanilino)-3-oxopropyl]pentanamide has a molecular weight of 371.28 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-N-[3-(3-ethoxyanilino)-3-oxopropyl]pentanamide is sourced from PubChem (CID 40803315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).