N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide

C17H18BrN3O3 — CID 110514781

IUPACN-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2ccncc2)cc(Br)c1OC(C)C
InChIInChI=1S/C17H18BrN3O3/c1-11(2)24-16-14(18)8-12(9-15(16)23-3)10-20-21-17(22)13-4-6-19-7-5-13/h4-11H,1-3H3,(H,21,22)/b20-10-
InChIKeyCRZIGKBQLIKOMP-JMIUGGIZSA-N
MW392.25 g/mol
LogP3.40
Rot. Bonds6

About N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide

N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide (PubChem CID 110514781) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide
PubChem CID110514781
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC NameN-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2ccncc2)cc(Br)c1OC(C)C
InChIInChI=1S/C17H18BrN3O3/c1-11(2)24-16-14(18)8-12(9-15(16)23-3)10-20-21-17(22)13-4-6-19-7-5-13/h4-11H,1-3H3,(H,21,22)/b20-10-
InChIKeyCRZIGKBQLIKOMP-JMIUGGIZSA-N
XLogP3.40
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 41270292
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6321940
N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148839
2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 5152075
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 135604377
N-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 5175553
[2,6-dimethoxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate
CID 5402661
N-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 110509420
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 4234102
N-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 6876028
N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]pyridine-4-carboxamide
CID 135478100
[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 19618047

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide (CID 110514781) is N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide is COc1cc(/C=N\NC(=O)c2ccncc2)cc(Br)c1OC(C)C.
What is the InChIKey of N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide?
The InChIKey is CRZIGKBQLIKOMP-JMIUGGIZSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-11(2)24-16-14(18)8-12(9-15(16)23-3)10-20-21-17(22)13-4-6-19-7-5-13/h4-11H,1-3H3,(H,21,22)/b20-10-.
What are the key properties of N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide?
N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide has a molecular weight of 392.25 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 110514781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).