(2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide

C18H20N4O5 — CID 135750369

IUPAC(2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide
SMILESCC[C@@H](Nc1ccccc1)C(=O)N/N=C\c1cc(OC)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H20N4O5/c1-3-15(20-13-7-5-4-6-8-13)18(24)21-19-11-12-9-14(27-2)10-16(17(12)23)22(25)26/h4-11,15,20,23H,3H2,1-2H3,(H,21,24)/b19-11-/t15-/m1/s1
InChIKeyNAGVLXCUWTZXHB-MXDDHBLUSA-N
MW372.38 g/mol
LogP2.65
Rot. Bonds8

About (2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide

(2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide (PubChem CID 135750369) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is (2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name(2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide
PubChem CID135750369
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name(2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide
SMILESCC[C@@H](Nc1ccccc1)C(=O)N/N=C\c1cc(OC)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H20N4O5/c1-3-15(20-13-7-5-4-6-8-13)18(24)21-19-11-12-9-14(27-2)10-16(17(12)23)22(25)26/h4-11,15,20,23H,3H2,1-2H3,(H,21,24)/b19-11-/t15-/m1/s1
InChIKeyNAGVLXCUWTZXHB-MXDDHBLUSA-N
XLogP2.65
TPSA126.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide
CID 135750371
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodoanilino)butanamide
CID 135567832
(2R)-2-anilino-N-[(E)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 135764360
N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 135831238
N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 3248879
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135957570
(2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide
CID 840598
2-anilino-N-[(5-bromo-2-methoxyphenyl)methylideneamino]butanamide
CID 3535801
(2R)-2-anilino-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide
CID 135764356
[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea
CID 5219276
(2R)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)butanamide
CID 135764507
N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 135562646

Frequently Asked Questions

What is the IUPAC name of (2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide?
The IUPAC name of (2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide (CID 135750369) is (2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide.
What is the SMILES notation for (2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide?
The canonical SMILES for (2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide is CC[C@@H](Nc1ccccc1)C(=O)N/N=C\c1cc(OC)cc([N+](=O)[O-])c1O.
What is the InChIKey of (2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide?
The InChIKey is NAGVLXCUWTZXHB-MXDDHBLUSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-3-15(20-13-7-5-4-6-8-13)18(24)21-19-11-12-9-14(27-2)10-16(17(12)23)22(25)26/h4-11,15,20,23H,3H2,1-2H3,(H,21,24)/b19-11-/t15-/m1/s1.
What are the key properties of (2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide?
(2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide has a molecular weight of 372.38 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide is sourced from PubChem (CID 135750369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).