(2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate

C16H24N3O3+ — CID 7421948

IUPAC(2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
SMILESCc1ccccc1NC(=O)C[C@@H](C(=O)[O-])[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C16H23N3O3/c1-12-5-3-4-6-13(12)17-15(20)11-14(16(21)22)19-9-7-18(2)8-10-19/h3-6,14H,7-11H2,1-2H3,(H,17,20)(H,21,22)/p+1/t14-/m0/s1
InChIKeyFXCIFSPPXCAQMC-AWEZNQCLSA-O
MW306.39 g/mol
LogP-3.14
Rot. Bonds5

About (2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate

(2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate (PubChem CID 7421948) has the molecular formula C16H24N3O3+ and a molecular weight of 306.39 g/mol. Its IUPAC name is (2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
PubChem CID7421948
Molecular FormulaC16H24N3O3+
Molecular Weight306.39 g/mol
Exact Mass306.18
IUPAC Name(2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
SMILESCc1ccccc1NC(=O)C[C@@H](C(=O)[O-])[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C16H23N3O3/c1-12-5-3-4-6-13(12)17-15(20)11-14(16(21)22)19-9-7-18(2)8-10-19/h3-6,14H,7-11H2,1-2H3,(H,17,20)(H,21,22)/p+1/t14-/m0/s1
InChIKeyFXCIFSPPXCAQMC-AWEZNQCLSA-O
XLogP-3.14
TPSA78.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 5-3.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate with MolForge

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Related Compounds

(2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7422250
(2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate
CID 7157995
(2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7422150
(2S)-4-(4-fluoroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7422050
(2S)-4-(naphthalen-1-ylamino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 7157999
(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 7591694
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate
CID 7590886
(3R)-N-(2-methylphenyl)-3-phenylbutanamide
CID 7946569
N-(2-methylphenyl)-3-oxobutanamide
CID 7154
(2R)-4-(2,5-dichloroanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate
CID 7166406
(2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperazine-1,4-diium-1-ylbutanoate
CID 7591846

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate?
The IUPAC name of (2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate (CID 7421948) is (2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate?
The canonical SMILES for (2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate is Cc1ccccc1NC(=O)C[C@@H](C(=O)[O-])[NH+]1CC[NH+](C)CC1.
What is the InChIKey of (2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate?
The InChIKey is FXCIFSPPXCAQMC-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H23N3O3/c1-12-5-3-4-6-13(12)17-15(20)11-14(16(21)22)19-9-7-18(2)8-10-19/h3-6,14H,7-11H2,1-2H3,(H,17,20)(H,21,22)/p+1/t14-/m0/s1.
What are the key properties of (2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate?
(2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate has a molecular weight of 306.39 g/mol, XLogP of -3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate is sourced from PubChem (CID 7421948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).