(2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate

C16H23N4O5+ — CID 7422228

IUPAC(2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H](C(=O)[O-])[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C16H22N4O5/c1-11-3-4-12(20(24)25)9-13(11)17-15(21)10-14(16(22)23)19-7-5-18(2)6-8-19/h3-4,9,14H,5-8,10H2,1-2H3,(H,17,21)(H,22,23)/p+1/t14-/m1/s1
InChIKeyOIFFSUNNAVKSFQ-CQSZACIVSA-O
MW351.38 g/mol
LogP-3.24
Rot. Bonds6

About (2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate

(2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate (PubChem CID 7422228) has the molecular formula C16H23N4O5+ and a molecular weight of 351.38 g/mol. Its IUPAC name is (2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
PubChem CID7422228
Molecular FormulaC16H23N4O5+
Molecular Weight351.38 g/mol
Exact Mass351.17
IUPAC Name(2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H](C(=O)[O-])[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C16H22N4O5/c1-11-3-4-12(20(24)25)9-13(11)17-15(21)10-14(16(22)23)19-7-5-18(2)6-8-19/h3-4,9,14H,5-8,10H2,1-2H3,(H,17,21)(H,22,23)/p+1/t14-/m1/s1
InChIKeyOIFFSUNNAVKSFQ-CQSZACIVSA-O
XLogP-3.24
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 5-3.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119912691
(2S)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7422227
(2S)-2-[3-(methylazaniumyl)propylazaniumyl]-4-(2-methyl-5-nitroanilino)-4-oxobutanoate
CID 7592040
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 39753459
(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxo-4-(4-propan-2-ylanilino)butanoate
CID 7421988
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8712213
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 71627698
(2R)-2-(3-methoxypropylamino)-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 40500047
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2653505

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate?
The IUPAC name of (2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate (CID 7422228) is (2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate?
The canonical SMILES for (2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate is Cc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H](C(=O)[O-])[NH+]1CC[NH+](C)CC1.
What is the InChIKey of (2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate?
The InChIKey is OIFFSUNNAVKSFQ-CQSZACIVSA-O. The full InChI is InChI=1S/C16H22N4O5/c1-11-3-4-12(20(24)25)9-13(11)17-15(21)10-14(16(22)23)19-7-5-18(2)6-8-19/h3-4,9,14H,5-8,10H2,1-2H3,(H,17,21)(H,22,23)/p+1/t14-/m1/s1.
What are the key properties of (2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate?
(2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate has a molecular weight of 351.38 g/mol, XLogP of -3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate is sourced from PubChem (CID 7422228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).