N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodoanilino)butanamide

C18H19IN4O5 — CID 135567832

IUPACN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodoanilino)butanamide
SMILESCCC(Nc1ccc(I)cc1)C(=O)N/N=C/c1cc([N+](=O)[O-])cc(OC)c1O
InChIInChI=1S/C18H19IN4O5/c1-3-15(21-13-6-4-12(19)5-7-13)18(25)22-20-10-11-8-14(23(26)27)9-16(28-2)17(11)24/h4-10,15,21,24H,3H2,1-2H3,(H,22,25)/b20-10+
InChIKeyIHQZJXJEGVAXKB-KEBDBYFISA-N
MW498.28 g/mol
LogP3.25
Rot. Bonds8

About N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodoanilino)butanamide

N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodoanilino)butanamide (PubChem CID 135567832) has the molecular formula C18H19IN4O5 and a molecular weight of 498.28 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodoanilino)butanamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodoanilino)butanamide
PubChem CID135567832
Molecular FormulaC18H19IN4O5
Molecular Weight498.28 g/mol
Exact Mass498.04
IUPAC NameN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodoanilino)butanamide
SMILESCCC(Nc1ccc(I)cc1)C(=O)N/N=C/c1cc([N+](=O)[O-])cc(OC)c1O
InChIInChI=1S/C18H19IN4O5/c1-3-15(21-13-6-4-12(19)5-7-13)18(25)22-20-10-11-8-14(23(26)27)9-16(28-2)17(11)24/h4-10,15,21,24H,3H2,1-2H3,(H,22,25)/b20-10+
InChIKeyIHQZJXJEGVAXKB-KEBDBYFISA-N
XLogP3.25
TPSA126.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.28
LogP ≤ 53.25
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': 'iodine', '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

(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 136897327
(2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide
CID 135750369
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide
CID 135679122
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197
2-(4-bromoanilino)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 3810139
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 135822355
2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135796296
(2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide
CID 135750371
2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 136733461
2-[(2-hydroxyethylhydrazinylidene)methyl]-6-methoxy-4-nitrophenol
CID 136704595
1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135667293
(2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 135562392

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodoanilino)butanamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodoanilino)butanamide (CID 135567832) is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodoanilino)butanamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodoanilino)butanamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodoanilino)butanamide is CCC(Nc1ccc(I)cc1)C(=O)N/N=C/c1cc([N+](=O)[O-])cc(OC)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodoanilino)butanamide?
The InChIKey is IHQZJXJEGVAXKB-KEBDBYFISA-N. The full InChI is InChI=1S/C18H19IN4O5/c1-3-15(21-13-6-4-12(19)5-7-13)18(25)22-20-10-11-8-14(23(26)27)9-16(28-2)17(11)24/h4-10,15,21,24H,3H2,1-2H3,(H,22,25)/b20-10+.
What are the key properties of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodoanilino)butanamide?
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodoanilino)butanamide has a molecular weight of 498.28 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodoanilino)butanamide is sourced from PubChem (CID 135567832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).