(2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]pentanamide

C16H23BrN2O2 — CID 40803266

IUPAC(2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]pentanamide
SMILESCCC[C@H](Br)C(=O)NCCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C16H23BrN2O2/c1-4-5-13(17)16(21)18-9-8-15(20)19-14-10-11(2)6-7-12(14)3/h6-7,10,13H,4-5,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyUQMUWTYGHKBQSU-ZDUSSCGKSA-N
MW355.28 g/mol
LogP3.31
Rot. Bonds7

About (2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]pentanamide

(2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]pentanamide (PubChem CID 40803266) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is (2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]pentanamide
PubChem CID40803266
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name(2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]pentanamide
SMILESCCC[C@H](Br)C(=O)NCCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C16H23BrN2O2/c1-4-5-13(17)16(21)18-9-8-15(20)19-14-10-11(2)6-7-12(14)3/h6-7,10,13H,4-5,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyUQMUWTYGHKBQSU-ZDUSSCGKSA-N
XLogP3.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.31
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

(2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]butanamide
CID 40803264
(2S)-N-(3-anilino-3-oxopropyl)-2-bromopentanamide
CID 40803155
N-(2,5-dimethylphenyl)-3-(3-methylbutylamino)propanamide
CID 109032011
4-amino-N-(2,5-dimethylphenyl)pentanamide;hydrochloride
CID 120558604
(2S)-2-bromo-N-[3-(naphthalen-2-ylamino)-3-oxopropyl]pentanamide
CID 26584980
(2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide
CID 40803225
N-(2,5-dimethylphenyl)-3-(dipropylamino)propanamide
CID 109033115
5-amino-N-(2,5-dimethylphenyl)-4-methylpentanamide
CID 82683861
(2R)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide
CID 94819863
3-(aminomethyl)-N-(2,5-dimethylphenyl)hexanamide
CID 112516019
2-[(2,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 61199945
N-(2,5-dimethylphenyl)-4-oxo-4-(2-tetradecanoylhydrazinyl)butanamide
CID 54792025

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]pentanamide?
The IUPAC name of (2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]pentanamide (CID 40803266) is (2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]pentanamide.
What is the SMILES notation for (2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]pentanamide?
The canonical SMILES for (2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]pentanamide is CCC[C@H](Br)C(=O)NCCC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of (2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]pentanamide?
The InChIKey is UQMUWTYGHKBQSU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-4-5-13(17)16(21)18-9-8-15(20)19-14-10-11(2)6-7-12(14)3/h6-7,10,13H,4-5,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]pentanamide?
(2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]pentanamide has a molecular weight of 355.28 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]pentanamide is sourced from PubChem (CID 40803266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).