4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide

C21H26N4O4 — CID 34200440

IUPAC4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(C(=O)N[C@H](C(=O)NCCNc2ccccc2[N+](=O)[O-])C(C)C)cc1
InChIInChI=1S/C21H26N4O4/c1-14(2)19(24-20(26)16-10-8-15(3)9-11-16)21(27)23-13-12-22-17-6-4-5-7-18(17)25(28)29/h4-11,14,19,22H,12-13H2,1-3H3,(H,23,27)(H,24,26)/t19-/m0/s1
InChIKeyRTNUXNYETFGCHX-IBGZPJMESA-N
MW398.46 g/mol
LogP2.89
Rot. Bonds9

About 4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide

4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 34200440) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
PubChem CID34200440
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(C(=O)N[C@H](C(=O)NCCNc2ccccc2[N+](=O)[O-])C(C)C)cc1
InChIInChI=1S/C21H26N4O4/c1-14(2)19(24-20(26)16-10-8-15(3)9-11-16)21(27)23-13-12-22-17-6-4-5-7-18(17)25(28)29/h4-11,14,19,22H,12-13H2,1-3H3,(H,23,27)(H,24,26)/t19-/m0/s1
InChIKeyRTNUXNYETFGCHX-IBGZPJMESA-N
XLogP2.89
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 9278465
2-fluoro-N-[3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 16963198
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
N-[2-(2-nitroanilino)ethyl]-4-(propan-2-yloxymethyl)benzamide
CID 9278940
N-[(2R)-1-[2-(2-nitroanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 41275510
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 119506026
3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid
CID 119169891
3-acetamido-3-(4-methylphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide
CID 46520907
4-[[(2R)-butan-2-yl]sulfamoyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278844
4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55798752
2-methoxy-N-[(2S)-3-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 55934804

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide (CID 34200440) is 4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide is Cc1ccc(C(=O)N[C@H](C(=O)NCCNc2ccccc2[N+](=O)[O-])C(C)C)cc1.
What is the InChIKey of 4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide?
The InChIKey is RTNUXNYETFGCHX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N4O4/c1-14(2)19(24-20(26)16-10-8-15(3)9-11-16)21(27)23-13-12-22-17-6-4-5-7-18(17)25(28)29/h4-11,14,19,22H,12-13H2,1-3H3,(H,23,27)(H,24,26)/t19-/m0/s1.
What are the key properties of 4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide?
4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 398.46 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S)-3-methyl-1-[2-(2-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 34200440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).