(2S)-N-benzyl-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxypropanamide

C21H24N4O5 — CID 7550433

IUPAC(2S)-N-benzyl-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxypropanamide
SMILESC[C@H](O/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H24N4O5/c1-16(21(26)22-14-17-5-3-2-4-6-17)30-23-15-18-7-8-19(20(13-18)25(27)28)24-9-11-29-12-10-24/h2-8,13,15-16H,9-12,14H2,1H3,(H,22,26)/b23-15-/t16-/m0/s1
InChIKeyQFLYJEWNBFCSCS-VBHMAFOESA-N
MW412.45 g/mol
LogP2.49
Rot. Bonds8

About (2S)-N-benzyl-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxypropanamide

(2S)-N-benzyl-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxypropanamide (PubChem CID 7550433) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxypropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxypropanamide
PubChem CID7550433
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name(2S)-N-benzyl-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxypropanamide
SMILESC[C@H](O/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H24N4O5/c1-16(21(26)22-14-17-5-3-2-4-6-17)30-23-15-18-7-8-19(20(13-18)25(27)28)24-9-11-29-12-10-24/h2-8,13,15-16H,9-12,14H2,1H3,(H,22,26)/b23-15-/t16-/m0/s1
InChIKeyQFLYJEWNBFCSCS-VBHMAFOESA-N
XLogP2.49
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxy-N-pentan-3-ylacetamide
CID 7550395
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378871
2-hydroxy-N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 126027173
1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone
CID 7550312
2-[[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxymethyl]benzonitrile
CID 26675986
N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]furan-2-carboxamide
CID 3793255
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 7325851
N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide
CID 16603866
N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 126015638
4-morpholin-4-yl-3-nitro-N-phenylmethoxybenzamide
CID 18139156
methyl (E)-3-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55560750

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxypropanamide?
The IUPAC name of (2S)-N-benzyl-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxypropanamide (CID 7550433) is (2S)-N-benzyl-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxypropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxypropanamide?
The canonical SMILES for (2S)-N-benzyl-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxypropanamide is C[C@H](O/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxypropanamide?
The InChIKey is QFLYJEWNBFCSCS-VBHMAFOESA-N. The full InChI is InChI=1S/C21H24N4O5/c1-16(21(26)22-14-17-5-3-2-4-6-17)30-23-15-18-7-8-19(20(13-18)25(27)28)24-9-11-29-12-10-24/h2-8,13,15-16H,9-12,14H2,1H3,(H,22,26)/b23-15-/t16-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxypropanamide?
(2S)-N-benzyl-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxypropanamide has a molecular weight of 412.45 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxypropanamide is sourced from PubChem (CID 7550433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).