N-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide

C22H19Br2N3O4 — CID 5175553

IUPACN-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
SMILESCOc1cc(C=NNC(=O)c2ccncc2)cc(Br)c1OCCOc1ccc(Br)cc1
InChIInChI=1S/C22H19Br2N3O4/c1-29-20-13-15(14-26-27-22(28)16-6-8-25-9-7-16)12-19(24)21(20)31-11-10-30-18-4-2-17(23)3-5-18/h2-9,12-14H,10-11H2,1H3,(H,27,28)
InChIKeyZIWMOWJSSZVSPF-UHFFFAOYSA-N
MW549.22 g/mol
LogP4.84
Rot. Bonds9

About N-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide

N-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide (PubChem CID 5175553) has the molecular formula C22H19Br2N3O4 and a molecular weight of 549.22 g/mol. Its IUPAC name is N-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
PubChem CID5175553
Molecular FormulaC22H19Br2N3O4
Molecular Weight549.22 g/mol
Exact Mass546.97
IUPAC NameN-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
SMILESCOc1cc(C=NNC(=O)c2ccncc2)cc(Br)c1OCCOc1ccc(Br)cc1
InChIInChI=1S/C22H19Br2N3O4/c1-29-20-13-15(14-26-27-22(28)16-6-8-25-9-7-16)12-19(24)21(20)31-11-10-30-18-4-2-17(23)3-5-18/h2-9,12-14H,10-11H2,1H3,(H,27,28)
InChIKeyZIWMOWJSSZVSPF-UHFFFAOYSA-N
XLogP4.84
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.22
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 6877152
N-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 6876028
2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 5152075
N-[(Z)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 41270292
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658848
N-[[4-[2-(4-hexoxyphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 4988986
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 135604377
N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 110514781
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6321940
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 4234102
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148844
4-bromo-N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 126013966

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide (CID 5175553) is N-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide is COc1cc(C=NNC(=O)c2ccncc2)cc(Br)c1OCCOc1ccc(Br)cc1.
What is the InChIKey of N-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is ZIWMOWJSSZVSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Br2N3O4/c1-29-20-13-15(14-26-27-22(28)16-6-8-25-9-7-16)12-19(24)21(20)31-11-10-30-18-4-2-17(23)3-5-18/h2-9,12-14H,10-11H2,1H3,(H,27,28).
What are the key properties of N-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
N-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 549.22 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 5175553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).