(2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide

C14H19BrN2O2 — CID 40803225

IUPAC(2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide
SMILESCC[C@@H](Br)C(=O)NCCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C14H19BrN2O2/c1-3-12(15)14(19)16-9-8-13(18)17-11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H,16,19)(H,17,18)/t12-/m1/s1
InChIKeyKFKCPXHEKNEBPA-GFCCVEGCSA-N
MW327.22 g/mol
LogP2.61
Rot. Bonds6

About (2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide

(2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide (PubChem CID 40803225) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is (2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide.

Molecular Properties

Compound Name(2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide
PubChem CID40803225
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name(2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide
SMILESCC[C@@H](Br)C(=O)NCCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C14H19BrN2O2/c1-3-12(15)14(19)16-9-8-13(18)17-11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H,16,19)(H,17,18)/t12-/m1/s1
InChIKeyKFKCPXHEKNEBPA-GFCCVEGCSA-N
XLogP2.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.61
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

ethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate
CID 40803216
(2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]butanamide
CID 40803264
(2R)-2-chloro-N-[3-(4-methylanilino)-3-oxopropyl]propanamide
CID 40803222
(2R)-2-bromo-N-[3-(3-fluoroanilino)-3-oxopropyl]butanamide
CID 40803233
(2S)-N-(3-anilino-3-oxopropyl)-2-bromopentanamide
CID 40803155
(2R)-2-bromo-N-[3-(4-methoxyanilino)-3-oxopropyl]pentanamide
CID 26584930
(2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]pentanamide
CID 40803266
N-(4-methylphenyl)-3-(2-methylpropylamino)propanamide
CID 109012816
N-(4-methylphenyl)pentanamide
CID 3662375
3-(2,6-diethylanilino)-N-(4-methylphenyl)propanamide
CID 109034349
N-(4-ethylphenyl)-3-(4-methylanilino)propanamide
CID 109034443
(2S)-2-bromo-N-[3-(naphthalen-2-ylamino)-3-oxopropyl]pentanamide
CID 26584980

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide?
The IUPAC name of (2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide (CID 40803225) is (2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide.
What is the SMILES notation for (2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide?
The canonical SMILES for (2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide is CC[C@@H](Br)C(=O)NCCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of (2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide?
The InChIKey is KFKCPXHEKNEBPA-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-3-12(15)14(19)16-9-8-13(18)17-11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H,16,19)(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide?
(2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide has a molecular weight of 327.22 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide is sourced from PubChem (CID 40803225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).