(2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate

C17H26N3O3+ — CID 7422150

IUPAC(2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
SMILESCc1cc(C)cc(NC(=O)C[C@@H](C(=O)[O-])[NH+]2CC[NH+](C)CC2)c1
InChIInChI=1S/C17H25N3O3/c1-12-8-13(2)10-14(9-12)18-16(21)11-15(17(22)23)20-6-4-19(3)5-7-20/h8-10,15H,4-7,11H2,1-3H3,(H,18,21)(H,22,23)/p+1/t15-/m0/s1
InChIKeyWXCHZRLQFWEJPT-HNNXBMFYSA-O
MW320.41 g/mol
LogP-2.84
Rot. Bonds5

About (2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate

(2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate (PubChem CID 7422150) has the molecular formula C17H26N3O3+ and a molecular weight of 320.41 g/mol. Its IUPAC name is (2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
PubChem CID7422150
Molecular FormulaC17H26N3O3+
Molecular Weight320.41 g/mol
Exact Mass320.20
IUPAC Name(2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
SMILESCc1cc(C)cc(NC(=O)C[C@@H](C(=O)[O-])[NH+]2CC[NH+](C)CC2)c1
InChIInChI=1S/C17H25N3O3/c1-12-8-13(2)10-14(9-12)18-16(21)11-15(17(22)23)20-6-4-19(3)5-7-20/h8-10,15H,4-7,11H2,1-3H3,(H,18,21)(H,22,23)/p+1/t15-/m0/s1
InChIKeyWXCHZRLQFWEJPT-HNNXBMFYSA-O
XLogP-2.84
TPSA78.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 5-2.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate with MolForge

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Related Compounds

(2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7422050
(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate
CID 7421988
(2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7421948
(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-[3-(trifluoromethyl)anilino]butanoate
CID 7422101
(2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7422250
(2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7422228
(2R)-4-(3-chloro-4-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 7591734
3-amino-N-(3,5-dimethylphenyl)butanamide
CID 60836814
(2R)-4-(3-fluoroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate
CID 7592504
(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 7591694
(2S)-4-(3,5-dimethylanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
CID 7591646
3-(azepan-1-ium-1-yl)-N-(3,5-dimethylphenyl)propanamide
CID 3419888

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate?
The IUPAC name of (2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate (CID 7422150) is (2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate?
The canonical SMILES for (2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate is Cc1cc(C)cc(NC(=O)C[C@@H](C(=O)[O-])[NH+]2CC[NH+](C)CC2)c1.
What is the InChIKey of (2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate?
The InChIKey is WXCHZRLQFWEJPT-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H25N3O3/c1-12-8-13(2)10-14(9-12)18-16(21)11-15(17(22)23)20-6-4-19(3)5-7-20/h8-10,15H,4-7,11H2,1-3H3,(H,18,21)(H,22,23)/p+1/t15-/m0/s1.
What are the key properties of (2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate?
(2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate has a molecular weight of 320.41 g/mol, XLogP of -2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate is sourced from PubChem (CID 7422150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).