N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide

C19H20N4O5 — CID 135818924

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

About N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide

N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide (PubChem CID 135818924) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide
PubChem CID135818924
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC NameN-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N\NC(=O)c2ccc(N3CCCC3)cc2)c1O
InChIInChI=1S/C19H20N4O5/c1-28-17-11-16(23(26)27)10-14(18(17)24)12-20-21-19(25)13-4-6-15(7-5-13)22-8-2-3-9-22/h4-7,10-12,24H,2-3,8-9H2,1H3,(H,21,25)/b20-12-
InChIKeyGKTLKFVXVIKYAJ-NDENLUEZSA-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_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

N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide
CID 135818915
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
CID 137173958
2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 3923185
N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 3616787
4-hydroxy-N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]benzamide
CID 126243453
2-amino-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 136926351
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3983517
4-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 3267873
N-[(2-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 3090224
2-(2-chlorophenoxy)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 4006296
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 3623304

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide (CID 135818924) is N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide is COc1cc([N+](=O)[O-])cc(/C=N\NC(=O)c2ccc(N3CCCC3)cc2)c1O.
What is the InChIKey of N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is GKTLKFVXVIKYAJ-NDENLUEZSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-28-17-11-16(23(26)27)10-14(18(17)24)12-20-21-19(25)13-4-6-15(7-5-13)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-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide?
N-[(Z)-(2-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-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 135818924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).