(4R)-4-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]-4-phenylbutanamide

C17H17N3O4 — CID 94833743

IUPAC(4R)-4-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]-4-phenylbutanamide
SMILESO=C(CC[C@@H](O)c1ccccc1)N/N=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4/c21-16(13-6-2-1-3-7-13)10-11-17(22)19-18-12-14-8-4-5-9-15(14)20(23)24/h1-9,12,16,21H,10-11H2,(H,19,22)/b18-12-/t16-/m1/s1
InChIKeyHDOFKJWIGJRVDE-UWCCDQBKSA-N
MW327.34 g/mol
LogP2.56
Rot. Bonds7

About (4R)-4-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]-4-phenylbutanamide

(4R)-4-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]-4-phenylbutanamide (PubChem CID 94833743) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is (4R)-4-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]-4-phenylbutanamide.

Molecular Properties

Compound Name(4R)-4-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]-4-phenylbutanamide
PubChem CID94833743
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name(4R)-4-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]-4-phenylbutanamide
SMILESO=C(CC[C@@H](O)c1ccccc1)N/N=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4/c21-16(13-6-2-1-3-7-13)10-11-17(22)19-18-12-14-8-4-5-9-15(14)20(23)24/h1-9,12,16,21H,10-11H2,(H,19,22)/b18-12-/t16-/m1/s1
InChIKeyHDOFKJWIGJRVDE-UWCCDQBKSA-N
XLogP2.56
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.56
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

N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
(4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide
CID 98112576
(4R)-4-hydroxy-N-[(Z)-(4-methylphenyl)methylideneamino]-4-phenylbutanamide
CID 96886075
(4S)-N-[(Z)-(3-bromophenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide
CID 40650959
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
N'-[(Z)-(2-nitrophenyl)methylideneamino]-N-(2-phenylethyl)propanediamide
CID 6062602
2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 126228664
(4S)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxy-4-phenylbutanamide
CID 94833779
(4R)-4-hydroxy-N-[(Z)-(5-iodofuran-2-yl)methylideneamino]-4-phenylbutanamide
CID 94833727

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]-4-phenylbutanamide?
The IUPAC name of (4R)-4-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]-4-phenylbutanamide (CID 94833743) is (4R)-4-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]-4-phenylbutanamide.
What is the SMILES notation for (4R)-4-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]-4-phenylbutanamide?
The canonical SMILES for (4R)-4-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]-4-phenylbutanamide is O=C(CC[C@@H](O)c1ccccc1)N/N=C\c1ccccc1[N+](=O)[O-].
What is the InChIKey of (4R)-4-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]-4-phenylbutanamide?
The InChIKey is HDOFKJWIGJRVDE-UWCCDQBKSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-16(13-6-2-1-3-7-13)10-11-17(22)19-18-12-14-8-4-5-9-15(14)20(23)24/h1-9,12,16,21H,10-11H2,(H,19,22)/b18-12-/t16-/m1/s1.
What are the key properties of (4R)-4-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]-4-phenylbutanamide?
(4R)-4-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]-4-phenylbutanamide has a molecular weight of 327.34 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]-4-phenylbutanamide is sourced from PubChem (CID 94833743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).