(2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide

C20H29BrN4O2 — CID 30739088

IUPAC(2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
SMILESCc1ccc(NC(=O)[C@H](C)N2CCN(CC(=O)N3CCCC3)CC2)c(Br)c1
InChIInChI=1S/C20H29BrN4O2/c1-15-5-6-18(17(21)13-15)22-20(27)16(2)24-11-9-23(10-12-24)14-19(26)25-7-3-4-8-25/h5-6,13,16H,3-4,7-12,14H2,1-2H3,(H,22,27)/t16-/m0/s1
InChIKeyDZISNPJKGLVPML-INIZCTEOSA-N
MW437.38 g/mol
LogP2.32
Rot. Bonds5

About (2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide

(2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide (PubChem CID 30739088) has the molecular formula C20H29BrN4O2 and a molecular weight of 437.38 g/mol. Its IUPAC name is (2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
PubChem CID30739088
Molecular FormulaC20H29BrN4O2
Molecular Weight437.38 g/mol
Exact Mass436.15
IUPAC Name(2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
SMILESCc1ccc(NC(=O)[C@H](C)N2CCN(CC(=O)N3CCCC3)CC2)c(Br)c1
InChIInChI=1S/C20H29BrN4O2/c1-15-5-6-18(17(21)13-15)22-20(27)16(2)24-11-9-23(10-12-24)14-19(26)25-7-3-4-8-25/h5-6,13,16H,3-4,7-12,14H2,1-2H3,(H,22,27)/t16-/m0/s1
InChIKeyDZISNPJKGLVPML-INIZCTEOSA-N
XLogP2.32
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 45281660
N-(2-bromo-4-methylphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide
CID 42927390
2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-bromo-4-methylphenyl)propanamide
CID 24596402
(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 30723498
N-(2-bromo-4-methylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]propanamide
CID 55432438
N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 46631156
(2S)-N-(4-bromo-2-fluorophenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide
CID 30735387
N-(2-bromo-4-methylphenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide
CID 55432352
N-(2-butan-2-ylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 55364692
N-(2-acetylphenyl)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanamide
CID 78818972
(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide
CID 30738137
(2S)-N-(4-fluorophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 8774340

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide (CID 30739088) is (2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide is Cc1ccc(NC(=O)[C@H](C)N2CCN(CC(=O)N3CCCC3)CC2)c(Br)c1.
What is the InChIKey of (2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide?
The InChIKey is DZISNPJKGLVPML-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29BrN4O2/c1-15-5-6-18(17(21)13-15)22-20(27)16(2)24-11-9-23(10-12-24)14-19(26)25-7-3-4-8-25/h5-6,13,16H,3-4,7-12,14H2,1-2H3,(H,22,27)/t16-/m0/s1.
What are the key properties of (2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide?
(2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide has a molecular weight of 437.38 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 30739088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).