N-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide

C18H20BrN3O4 — CID 110523765

IUPACN-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)c2cccn(C(C)C)c2=O)c(Br)c1OC
InChIInChI=1S/C18H20BrN3O4/c1-11(2)22-9-5-6-13(18(22)24)17(23)21-20-10-12-7-8-14(25-3)16(26-4)15(12)19/h5-11H,1-4H3,(H,21,23)/b20-10-
InChIKeyRTMOWEZCNFNVOG-JMIUGGIZSA-N
MW422.28 g/mol
LogP2.97
Rot. Bonds6

About N-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide

N-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide (PubChem CID 110523765) has the molecular formula C18H20BrN3O4 and a molecular weight of 422.28 g/mol. Its IUPAC name is N-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
PubChem CID110523765
Molecular FormulaC18H20BrN3O4
Molecular Weight422.28 g/mol
Exact Mass421.06
IUPAC NameN-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)c2cccn(C(C)C)c2=O)c(Br)c1OC
InChIInChI=1S/C18H20BrN3O4/c1-11(2)22-9-5-6-13(18(22)24)17(23)21-20-10-12-7-8-14(25-3)16(26-4)15(12)19/h5-11H,1-4H3,(H,21,23)/b20-10-
InChIKeyRTMOWEZCNFNVOG-JMIUGGIZSA-N
XLogP2.97
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 110523669
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 110523654
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 110523827
N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 110523689
2-oxo-1-propan-2-yl-N-[(Z)-(2-propoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 110523793
N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 110523722
N-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 110509184
N-[(Z)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide
CID 110523471
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 110523727
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide
CID 110523448
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 110523657
[4-[(Z)-[(2-oxo-1-propan-2-ylpyridine-3-carbonyl)hydrazinylidene]methyl]phenyl] acetate
CID 110523760

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of N-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide (CID 110523765) is N-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for N-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide is COc1ccc(/C=N\NC(=O)c2cccn(C(C)C)c2=O)c(Br)c1OC.
What is the InChIKey of N-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide?
The InChIKey is RTMOWEZCNFNVOG-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H20BrN3O4/c1-11(2)22-9-5-6-13(18(22)24)17(23)21-20-10-12-7-8-14(25-3)16(26-4)15(12)19/h5-11H,1-4H3,(H,21,23)/b20-10-.
What are the key properties of N-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide?
N-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide has a molecular weight of 422.28 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 110523765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).