(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide

C17H26N3O2+ — CID 9276528

IUPAC(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide
SMILESCC(=O)N1CC[NH+]([C@@H](C)C(=O)NCc2ccc(C)cc2)CC1
InChIInChI=1S/C17H25N3O2/c1-13-4-6-16(7-5-13)12-18-17(22)14(2)19-8-10-20(11-9-19)15(3)21/h4-7,14H,8-12H2,1-3H3,(H,18,22)/p+1/t14-/m0/s1
InChIKeyDKEJQFAVWJHSIU-AWEZNQCLSA-O
MW304.41 g/mol
LogP-0.25
Rot. Bonds4

About (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide

(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 9276528) has the molecular formula C17H26N3O2+ and a molecular weight of 304.41 g/mol. Its IUPAC name is (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide
PubChem CID9276528
Molecular FormulaC17H26N3O2+
Molecular Weight304.41 g/mol
Exact Mass304.20
IUPAC Name(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide
SMILESCC(=O)N1CC[NH+]([C@@H](C)C(=O)NCc2ccc(C)cc2)CC1
InChIInChI=1S/C17H25N3O2/c1-13-4-6-16(7-5-13)12-18-17(22)14(2)19-8-10-20(11-9-19)15(3)21/h4-7,14H,8-12H2,1-3H3,(H,18,22)/p+1/t14-/m0/s1
InChIKeyDKEJQFAVWJHSIU-AWEZNQCLSA-O
XLogP-0.25
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 9493647
(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 9493650
(2R)-N-[(4-methylphenyl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248438
(2R)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
CID 9431809
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9445018
N-[(4-methylphenyl)methyl]-2-thiomorpholin-4-ylpropanamide
CID 86993654
(2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide
CID 31873600
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9430403
2,2-dichloro-N-[(4-methylphenyl)methyl]acetamide
CID 3659173
1-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443666
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539586
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylbutyl]propanamide
CID 9276263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide (CID 9276528) is (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide is CC(=O)N1CC[NH+]([C@@H](C)C(=O)NCc2ccc(C)cc2)CC1.
What is the InChIKey of (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is DKEJQFAVWJHSIU-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H25N3O2/c1-13-4-6-16(7-5-13)12-18-17(22)14(2)19-8-10-20(11-9-19)15(3)21/h4-7,14H,8-12H2,1-3H3,(H,18,22)/p+1/t14-/m0/s1.
What are the key properties of (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide?
(2S)-2-(4-acetylpiperazin-1-ium-1-yl)-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 304.41 g/mol, XLogP of -0.25, 4 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-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 9276528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).