N-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide

C23H21Cl2N3O4 — CID 3763317

IUPACN-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
SMILESCOc1cc(C=NNC(=O)c2ccncc2)cc(Cl)c1OCCCOc1ccccc1Cl
InChIInChI=1S/C23H21Cl2N3O4/c1-30-21-14-16(15-27-28-23(29)17-7-9-26-10-8-17)13-19(25)22(21)32-12-4-11-31-20-6-3-2-5-18(20)24/h2-3,5-10,13-15H,4,11-12H2,1H3,(H,28,29)
InChIKeyKEHAINKNKUFFHU-UHFFFAOYSA-N
MW474.34 g/mol
LogP5.01
Rot. Bonds10

About N-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide

N-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide (PubChem CID 3763317) has the molecular formula C23H21Cl2N3O4 and a molecular weight of 474.34 g/mol. Its IUPAC name is N-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
PubChem CID3763317
Molecular FormulaC23H21Cl2N3O4
Molecular Weight474.34 g/mol
Exact Mass473.09
IUPAC NameN-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
SMILESCOc1cc(C=NNC(=O)c2ccncc2)cc(Cl)c1OCCCOc1ccccc1Cl
InChIInChI=1S/C23H21Cl2N3O4/c1-30-21-14-16(15-27-28-23(29)17-7-9-26-10-8-17)13-19(25)22(21)32-12-4-11-31-20-6-3-2-5-18(20)24/h2-3,5-10,13-15H,4,11-12H2,1H3,(H,28,29)
InChIKeyKEHAINKNKUFFHU-UHFFFAOYSA-N
XLogP5.01
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.34
LogP ≤ 55.01
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)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6321940
N-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 6876028
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 4234102
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 900213
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 56727043
N-[[3-[3-(2-methoxyphenoxy)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 3666073
4-bromo-N-[(3-chloro-5-methoxy-4-octoxyphenyl)methylideneamino]benzamide
CID 5184959
N-[(3-chloro-4-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 870831
N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 2451408
N-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 4695692
[2,6-dimethoxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate
CID 5402661

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide (CID 3763317) is N-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide is COc1cc(C=NNC(=O)c2ccncc2)cc(Cl)c1OCCCOc1ccccc1Cl.
What is the InChIKey of N-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is KEHAINKNKUFFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O4/c1-30-21-14-16(15-27-28-23(29)17-7-9-26-10-8-17)13-19(25)22(21)32-12-4-11-31-20-6-3-2-5-18(20)24/h2-3,5-10,13-15H,4,11-12H2,1H3,(H,28,29).
What are the key properties of N-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
N-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 474.34 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 3763317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).