(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide

C24H32N3O2+ — CID 9223233

IUPAC(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)[NH+]1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C24H31N3O2/c1-4-18(2)21-12-8-9-13-22(21)25-23(28)19(3)26-14-16-27(17-15-26)24(29)20-10-6-5-7-11-20/h5-13,18-19H,4,14-17H2,1-3H3,(H,25,28)/p+1/t18-,19+/m1/s1
InChIKeyMKMHYFPUHNKZPB-MOPGFXCFSA-O
MW394.54 g/mol
LogP2.57
Rot. Bonds6

About (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide

(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide (PubChem CID 9223233) has the molecular formula C24H32N3O2+ and a molecular weight of 394.54 g/mol. Its IUPAC name is (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide
PubChem CID9223233
Molecular FormulaC24H32N3O2+
Molecular Weight394.54 g/mol
Exact Mass394.25
IUPAC Name(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)[NH+]1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C24H31N3O2/c1-4-18(2)21-12-8-9-13-22(21)25-23(28)19(3)26-14-16-27(17-15-26)24(29)20-10-6-5-7-11-20/h5-13,18-19H,4,14-17H2,1-3H3,(H,25,28)/p+1/t18-,19+/m1/s1
InChIKeyMKMHYFPUHNKZPB-MOPGFXCFSA-O
XLogP2.57
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 8743302
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8704518
1-benzoyl-N-(2-butan-2-ylphenyl)piperidine-4-carboxamide
CID 17018975
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8529789
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8529804
N-[2-[(2R)-butan-2-yl]phenyl]benzamide
CID 849169
2-(4-acetylpiperazin-1-ium-1-yl)-N-[2-[(2S)-butan-2-yl]phenyl]acetamide
CID 8904341
N-[2-[(2S)-butan-2-yl]phenyl]-2-methylpropanamide
CID 959786
N-(2-butan-2-ylphenyl)-1-(4-chlorobenzoyl)piperidine-4-carboxamide
CID 17119279
(3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304837
(2R)-2-piperidin-1-ium-1-yl-N-(2-propan-2-ylphenyl)propanamide
CID 9249558
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(2S)-butan-2-yl]acetamide
CID 9223695

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide?
The IUPAC name of (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide (CID 9223233) is (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide.
What is the SMILES notation for (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide?
The canonical SMILES for (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide is CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)[NH+]1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide?
The InChIKey is MKMHYFPUHNKZPB-MOPGFXCFSA-O. The full InChI is InChI=1S/C24H31N3O2/c1-4-18(2)21-12-8-9-13-22(21)25-23(28)19(3)26-14-16-27(17-15-26)24(29)20-10-6-5-7-11-20/h5-13,18-19H,4,14-17H2,1-3H3,(H,25,28)/p+1/t18-,19+/m1/s1.
What are the key properties of (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide?
(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide has a molecular weight of 394.54 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide is sourced from PubChem (CID 9223233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).