(2S)-N-(3-anilino-3-oxopropyl)-2-bromopentanamide

C14H19BrN2O2 — CID 40803155

IUPAC(2S)-N-(3-anilino-3-oxopropyl)-2-bromopentanamide
SMILESCCC[C@H](Br)C(=O)NCCC(=O)Nc1ccccc1
InChIInChI=1S/C14H19BrN2O2/c1-2-6-12(15)14(19)16-10-9-13(18)17-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyXRKLOWUYHHWRCP-LBPRGKRZSA-N
MW327.22 g/mol
LogP2.69
Rot. Bonds7

About (2S)-N-(3-anilino-3-oxopropyl)-2-bromopentanamide

(2S)-N-(3-anilino-3-oxopropyl)-2-bromopentanamide (PubChem CID 40803155) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is (2S)-N-(3-anilino-3-oxopropyl)-2-bromopentanamide.

Molecular Properties

Compound Name(2S)-N-(3-anilino-3-oxopropyl)-2-bromopentanamide
PubChem CID40803155
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name(2S)-N-(3-anilino-3-oxopropyl)-2-bromopentanamide
SMILESCCC[C@H](Br)C(=O)NCCC(=O)Nc1ccccc1
InChIInChI=1S/C14H19BrN2O2/c1-2-6-12(15)14(19)16-10-9-13(18)17-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyXRKLOWUYHHWRCP-LBPRGKRZSA-N
XLogP2.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.69
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-(naphthalen-2-ylamino)-3-oxopropyl]pentanamide
CID 26584980
(2R)-2-bromo-N-[3-(4-methoxyanilino)-3-oxopropyl]pentanamide
CID 26584930
2-bromo-N-phenylpentanamide
CID 56980184
(2R)-2-bromo-N-[3-(3-ethoxyanilino)-3-oxopropyl]pentanamide
CID 40803315
(2R)-2-bromo-N-[3-(2-fluoroanilino)-3-oxopropyl]pentanamide
CID 26584951
(2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]pentanamide
CID 40803266
(2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide
CID 40803225
3-acetamido-N-phenylpropanamide
CID 7946185
(2R)-2-bromo-N-[3-(3-fluoroanilino)-3-oxopropyl]butanamide
CID 40803233
3-(phenylcarbamoylamino)-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 24676857
5,5-dibromo-N-phenylpentanamide
CID 174352057
2-amino-N-(3-anilino-3-oxopropyl)-2-methylpentanamide
CID 119785826

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-anilino-3-oxopropyl)-2-bromopentanamide?
The IUPAC name of (2S)-N-(3-anilino-3-oxopropyl)-2-bromopentanamide (CID 40803155) is (2S)-N-(3-anilino-3-oxopropyl)-2-bromopentanamide.
What is the SMILES notation for (2S)-N-(3-anilino-3-oxopropyl)-2-bromopentanamide?
The canonical SMILES for (2S)-N-(3-anilino-3-oxopropyl)-2-bromopentanamide is CCC[C@H](Br)C(=O)NCCC(=O)Nc1ccccc1.
What is the InChIKey of (2S)-N-(3-anilino-3-oxopropyl)-2-bromopentanamide?
The InChIKey is XRKLOWUYHHWRCP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-2-6-12(15)14(19)16-10-9-13(18)17-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,16,19)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-N-(3-anilino-3-oxopropyl)-2-bromopentanamide?
(2S)-N-(3-anilino-3-oxopropyl)-2-bromopentanamide has a molecular weight of 327.22 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-anilino-3-oxopropyl)-2-bromopentanamide is sourced from PubChem (CID 40803155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).