(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylbutyl]propanamide

C19H30N3O2+ — CID 9276263

IUPAC(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylbutyl]propanamide
SMILESCC[C@@H](CNC(=O)[C@H](C)[NH+]1CCN(C(C)=O)CC1)c1ccccc1
InChIInChI=1S/C19H29N3O2/c1-4-17(18-8-6-5-7-9-18)14-20-19(24)15(2)21-10-12-22(13-11-21)16(3)23/h5-9,15,17H,4,10-14H2,1-3H3,(H,20,24)/p+1/t15-,17-/m0/s1
InChIKeyXNNVYPIBVUGNTB-RDJZCZTQSA-O
MW332.47 g/mol
LogP0.43
Rot. Bonds6

About (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylbutyl]propanamide

(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylbutyl]propanamide (PubChem CID 9276263) has the molecular formula C19H30N3O2+ and a molecular weight of 332.47 g/mol. Its IUPAC name is (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylbutyl]propanamide
PubChem CID9276263
Molecular FormulaC19H30N3O2+
Molecular Weight332.47 g/mol
Exact Mass332.23
IUPAC Name(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylbutyl]propanamide
SMILESCC[C@@H](CNC(=O)[C@H](C)[NH+]1CCN(C(C)=O)CC1)c1ccccc1
InChIInChI=1S/C19H29N3O2/c1-4-17(18-8-6-5-7-9-18)14-20-19(24)15(2)21-10-12-22(13-11-21)16(3)23/h5-9,15,17H,4,10-14H2,1-3H3,(H,20,24)/p+1/t15-,17-/m0/s1
InChIKeyXNNVYPIBVUGNTB-RDJZCZTQSA-O
XLogP0.43
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 8549367
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-(2-phenylbutyl)acetamide
CID 56516854
2-phenylbutylurea
CID 137320233
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 9276528
1-(2-phenylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 75500959
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2-phenylbutyl)propanamide
CID 24513086
1-methylsulfonyl-N-[(2S)-2-phenylbutyl]piperidine-4-carboxamide
CID 30016105
2-amino-4-methylsulfanyl-N-(2-phenylbutyl)butanamide;hydrochloride
CID 119271728
(2S)-N-[(2S)-2-phenylbutyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 41103464
N-[(2S)-2-phenylbutyl]cyclobutanecarboxamide
CID 39952483
(2S)-N-(3-acetylphenyl)-2-(4-acetylpiperazin-1-ium-1-yl)propanamide
CID 8904387
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methylpropyl)propanamide
CID 9275209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylbutyl]propanamide?
The IUPAC name of (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylbutyl]propanamide (CID 9276263) is (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylbutyl]propanamide.
What is the SMILES notation for (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylbutyl]propanamide?
The canonical SMILES for (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylbutyl]propanamide is CC[C@@H](CNC(=O)[C@H](C)[NH+]1CCN(C(C)=O)CC1)c1ccccc1.
What is the InChIKey of (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylbutyl]propanamide?
The InChIKey is XNNVYPIBVUGNTB-RDJZCZTQSA-O. The full InChI is InChI=1S/C19H29N3O2/c1-4-17(18-8-6-5-7-9-18)14-20-19(24)15(2)21-10-12-22(13-11-21)16(3)23/h5-9,15,17H,4,10-14H2,1-3H3,(H,20,24)/p+1/t15-,17-/m0/s1.
What are the key properties of (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylbutyl]propanamide?
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylbutyl]propanamide has a molecular weight of 332.47 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylbutyl]propanamide is sourced from PubChem (CID 9276263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).