(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one

C19H29N4O2+ — CID 9276554

IUPAC(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCC(=O)N1CC[NH+]([C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C19H28N4O2/c1-16(20-8-10-21(11-9-20)17(2)24)19(25)23-14-12-22(13-15-23)18-6-4-3-5-7-18/h3-7,16H,8-15H2,1-2H3/p+1/t16-/m0/s1
InChIKeyHLFNVGZFRMWPDD-INIZCTEOSA-O
MW345.47 g/mol
LogP-0.53
Rot. Bonds3

About (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one

(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 9276554) has the molecular formula C19H29N4O2+ and a molecular weight of 345.47 g/mol. Its IUPAC name is (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID9276554
Molecular FormulaC19H29N4O2+
Molecular Weight345.47 g/mol
Exact Mass345.23
IUPAC Name(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCC(=O)N1CC[NH+]([C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C19H28N4O2/c1-16(20-8-10-21(11-9-20)17(2)24)19(25)23-14-12-22(13-15-23)18-6-4-3-5-7-18/h3-7,16H,8-15H2,1-2H3/p+1/t16-/m0/s1
InChIKeyHLFNVGZFRMWPDD-INIZCTEOSA-O
XLogP-0.53
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 9276554) is (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one is CC(=O)N1CC[NH+]([C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)CC1.
What is the InChIKey of (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is HLFNVGZFRMWPDD-INIZCTEOSA-O. The full InChI is InChI=1S/C19H28N4O2/c1-16(20-8-10-21(11-9-20)17(2)24)19(25)23-14-12-22(13-15-23)18-6-4-3-5-7-18/h3-7,16H,8-15H2,1-2H3/p+1/t16-/m0/s1.
What are the key properties of (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 345.47 g/mol, XLogP of -0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 9276554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).