N-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide

C23H21BrClN3O4 — CID 6876028

IUPACN-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccncc2)cc(Br)c1OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C23H21BrClN3O4/c1-30-21-14-16(15-27-28-23(29)17-7-9-26-10-8-17)13-20(24)22(21)32-12-2-11-31-19-5-3-18(25)4-6-19/h3-10,13-15H,2,11-12H2,1H3,(H,28,29)/b27-15+
InChIKeyHHIDLWNJMDXHSH-JFLMPSFJSA-N
MW518.80 g/mol
LogP5.12
Rot. Bonds10

About N-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide

N-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide (PubChem CID 6876028) has the molecular formula C23H21BrClN3O4 and a molecular weight of 518.80 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
PubChem CID6876028
Molecular FormulaC23H21BrClN3O4
Molecular Weight518.80 g/mol
Exact Mass517.04
IUPAC NameN-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccncc2)cc(Br)c1OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C23H21BrClN3O4/c1-30-21-14-16(15-27-28-23(29)17-7-9-26-10-8-17)13-20(24)22(21)32-12-2-11-31-19-5-3-18(25)4-6-19/h3-10,13-15H,2,11-12H2,1H3,(H,28,29)/b27-15+
InChIKeyHHIDLWNJMDXHSH-JFLMPSFJSA-N
XLogP5.12
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.80
LogP ≤ 55.12
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-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 5175553
N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 6877152
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 133169452
2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 5152075
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 4234102
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658848
N-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 3763317
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)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 41270292
N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 110514781
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 126378429

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide (CID 6876028) is N-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide is COc1cc(/C=N/NC(=O)c2ccncc2)cc(Br)c1OCCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is HHIDLWNJMDXHSH-JFLMPSFJSA-N. The full InChI is InChI=1S/C23H21BrClN3O4/c1-30-21-14-16(15-27-28-23(29)17-7-9-26-10-8-17)13-20(24)22(21)32-12-2-11-31-19-5-3-18(25)4-6-19/h3-10,13-15H,2,11-12H2,1H3,(H,28,29)/b27-15+.
What are the key properties of N-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
N-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 518.80 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 6876028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).