(2R)-2-(2,4-dimethylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide

C19H22N4O3 — CID 5430531

IUPAC(2R)-2-(2,4-dimethylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide
SMILESCC[C@@H](Nc1ccc(C)cc1C)C(=O)N/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N4O3/c1-4-17(21-18-10-5-13(2)11-14(18)3)19(24)22-20-12-15-6-8-16(9-7-15)23(25)26/h5-12,17,21H,4H2,1-3H3,(H,22,24)/b20-12-/t17-/m1/s1
InChIKeyCTKHDSSFNLWURH-SYERDGIWSA-N
MW354.41 g/mol
LogP3.55
Rot. Bonds7

About (2R)-2-(2,4-dimethylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide

(2R)-2-(2,4-dimethylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide (PubChem CID 5430531) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2R)-2-(2,4-dimethylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name(2R)-2-(2,4-dimethylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide
PubChem CID5430531
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(2R)-2-(2,4-dimethylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide
SMILESCC[C@@H](Nc1ccc(C)cc1C)C(=O)N/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N4O3/c1-4-17(21-18-10-5-13(2)11-14(18)3)19(24)22-20-12-15-6-8-16(9-7-15)23(25)26/h5-12,17,21H,4H2,1-3H3,(H,22,24)/b20-12-/t17-/m1/s1
InChIKeyCTKHDSSFNLWURH-SYERDGIWSA-N
XLogP3.55
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(2,4-dimethylanilino)-N-(furan-2-ylmethylideneamino)butanamide
CID 842484
ethyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6899031
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide
CID 135679122
N'-[(Z)-(4-nitrophenyl)methylideneamino]-N-propyloxamide
CID 5363154
N-(2,4-dimethylphenyl)-2-(4-nitroanilino)acetamide
CID 9082075
2-anilino-N-[(E)-(4-nitrophenyl)methylideneamino]propanamide
CID 19579212
2-ethyl-N,N'-bis[(E)-(4-methylphenyl)methylideneamino]propanediamide
CID 45356627
2-(2-bromo-4-methylphenoxy)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6875539
methyl N-[(4-nitrophenyl)methylideneamino]carbamate
CID 909440
N-(2,4-dimethylphenyl)-1-(4-nitrophenyl)methanimine
CID 792021
methyl N-[(Z)-(4-nitrophenyl)methylideneamino]carbamate
CID 5417428

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-dimethylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide?
The IUPAC name of (2R)-2-(2,4-dimethylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide (CID 5430531) is (2R)-2-(2,4-dimethylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide.
What is the SMILES notation for (2R)-2-(2,4-dimethylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide?
The canonical SMILES for (2R)-2-(2,4-dimethylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide is CC[C@@H](Nc1ccc(C)cc1C)C(=O)N/N=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-(2,4-dimethylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide?
The InChIKey is CTKHDSSFNLWURH-SYERDGIWSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-4-17(21-18-10-5-13(2)11-14(18)3)19(24)22-20-12-15-6-8-16(9-7-15)23(25)26/h5-12,17,21H,4H2,1-3H3,(H,22,24)/b20-12-/t17-/m1/s1.
What are the key properties of (2R)-2-(2,4-dimethylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide?
(2R)-2-(2,4-dimethylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide has a molecular weight of 354.41 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-dimethylanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]butanamide is sourced from PubChem (CID 5430531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).