(2S)-2-(4-bromophenoxy)-N,3-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide

C18H25BrN2O3 — CID 52514133

IUPAC(2S)-2-(4-bromophenoxy)-N,3-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide
SMILESCC(C)[C@H](Oc1ccc(Br)cc1)C(=O)N(C)CC(=O)N1CCCC1
InChIInChI=1S/C18H25BrN2O3/c1-13(2)17(24-15-8-6-14(19)7-9-15)18(23)20(3)12-16(22)21-10-4-5-11-21/h6-9,13,17H,4-5,10-12H2,1-3H3/t17-/m0/s1
InChIKeyBRDHSIAUHODJJP-KRWDZBQOSA-N
MW397.31 g/mol
LogP2.93
Rot. Bonds6

About (2S)-2-(4-bromophenoxy)-N,3-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide

(2S)-2-(4-bromophenoxy)-N,3-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide (PubChem CID 52514133) has the molecular formula C18H25BrN2O3 and a molecular weight of 397.31 g/mol. Its IUPAC name is (2S)-2-(4-bromophenoxy)-N,3-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromophenoxy)-N,3-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide
PubChem CID52514133
Molecular FormulaC18H25BrN2O3
Molecular Weight397.31 g/mol
Exact Mass396.10
IUPAC Name(2S)-2-(4-bromophenoxy)-N,3-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide
SMILESCC(C)[C@H](Oc1ccc(Br)cc1)C(=O)N(C)CC(=O)N1CCCC1
InChIInChI=1S/C18H25BrN2O3/c1-13(2)17(24-15-8-6-14(19)7-9-15)18(23)20(3)12-16(22)21-10-4-5-11-21/h6-9,13,17H,4-5,10-12H2,1-3H3/t17-/m0/s1
InChIKeyBRDHSIAUHODJJP-KRWDZBQOSA-N
XLogP2.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(4-bromophenoxy)-N,3-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide with MolForge

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Related Compounds

1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone
CID 78791393
2-amino-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)propanamide
CID 60963477
3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60751054
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224
trans-(1R,2R)-2-(4-bromophenyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)cyclopropane-1-carboxamide
CID 52528149
(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one
CID 906828
(3S)-4-methyl-1-piperidin-1-yl-3-(4-propan-2-yloxyphenyl)pentan-1-one
CID 906626
ethyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 53269458
(2S)-2-amino-N,4-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pentanamide
CID 61164738
2-hydroxy-N-methyl-N-(2-oxo-2-piperidin-1-ylethyl)butanamide
CID 156723729
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
4-bromo-3-chloro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 80979892

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenoxy)-N,3-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide?
The IUPAC name of (2S)-2-(4-bromophenoxy)-N,3-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide (CID 52514133) is (2S)-2-(4-bromophenoxy)-N,3-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide.
What is the SMILES notation for (2S)-2-(4-bromophenoxy)-N,3-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide?
The canonical SMILES for (2S)-2-(4-bromophenoxy)-N,3-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide is CC(C)[C@H](Oc1ccc(Br)cc1)C(=O)N(C)CC(=O)N1CCCC1.
What is the InChIKey of (2S)-2-(4-bromophenoxy)-N,3-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide?
The InChIKey is BRDHSIAUHODJJP-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25BrN2O3/c1-13(2)17(24-15-8-6-14(19)7-9-15)18(23)20(3)12-16(22)21-10-4-5-11-21/h6-9,13,17H,4-5,10-12H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenoxy)-N,3-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide?
(2S)-2-(4-bromophenoxy)-N,3-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide has a molecular weight of 397.31 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenoxy)-N,3-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide is sourced from PubChem (CID 52514133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).