N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide

C19H20N4O5 — CID 135818915

IUPACN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(N3CCCC3)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H20N4O5/c1-28-17-11-13(10-16(18(17)24)23(26)27)12-20-21-19(25)14-4-6-15(7-5-14)22-8-2-3-9-22/h4-7,10-12,24H,2-3,8-9H2,1H3,(H,21,25)/b20-12+
InChIKeyVNSVJUAJLARRFK-UDWIEESQSA-N
MW384.39 g/mol
LogP2.67
Rot. Bonds6

About N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide

N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide (PubChem CID 135818915) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide
PubChem CID135818915
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC NameN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(N3CCCC3)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H20N4O5/c1-28-17-11-13(10-16(18(17)24)23(26)27)12-20-21-19(25)14-4-6-15(7-5-14)22-8-2-3-9-22/h4-7,10-12,24H,2-3,8-9H2,1H3,(H,21,25)/b20-12+
InChIKeyVNSVJUAJLARRFK-UDWIEESQSA-N
XLogP2.67
TPSA117.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

4-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135852510
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide
CID 135818924
3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135673815
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-propoxybenzamide
CID 137268508
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 135757401
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 136844919
N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 110509146
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 136733272
5-bromo-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 135796985
N-[(Z)-(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 137062726
2-fluoro-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135583258
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137045197

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide (CID 135818915) is N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide is COc1cc(/C=N/NC(=O)c2ccc(N3CCCC3)cc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is VNSVJUAJLARRFK-UDWIEESQSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-28-17-11-13(10-16(18(17)24)23(26)27)12-20-21-19(25)14-4-6-15(7-5-14)22-8-2-3-9-22/h4-7,10-12,24H,2-3,8-9H2,1H3,(H,21,25)/b20-12+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide?
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 384.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 135818915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).