2-chloro-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide

C23H21Cl2N3O3 — CID 3912707

IUPAC2-chloro-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide
SMILESCCOc1cc(C=NNC(=O)c2cccnc2Cl)cc(Cl)c1OCc1cccc(C)c1
InChIInChI=1S/C23H21Cl2N3O3/c1-3-30-20-12-17(13-27-28-23(29)18-8-5-9-26-22(18)25)11-19(24)21(20)31-14-16-7-4-6-15(2)10-16/h4-13H,3,14H2,1-2H3,(H,28,29)
InChIKeyROOOAZWDOSINJP-UHFFFAOYSA-N
MW458.35 g/mol
LogP5.44
Rot. Bonds8

About 2-chloro-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide

2-chloro-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide (PubChem CID 3912707) has the molecular formula C23H21Cl2N3O3 and a molecular weight of 458.35 g/mol. Its IUPAC name is 2-chloro-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide
PubChem CID3912707
Molecular FormulaC23H21Cl2N3O3
Molecular Weight458.35 g/mol
Exact Mass457.10
IUPAC Name2-chloro-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide
SMILESCCOc1cc(C=NNC(=O)c2cccnc2Cl)cc(Cl)c1OCc1cccc(C)c1
InChIInChI=1S/C23H21Cl2N3O3/c1-3-30-20-12-17(13-27-28-23(29)18-8-5-9-26-22(18)25)11-19(24)21(20)31-14-16-7-4-6-15(2)10-16/h4-13H,3,14H2,1-2H3,(H,28,29)
InChIKeyROOOAZWDOSINJP-UHFFFAOYSA-N
XLogP5.44
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.35
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

3-[[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 4264998
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-chloropyridine-3-carboxamide
CID 3280407
ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3925108
2-chloro-N-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 3515448
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-chloropyridine-3-carboxamide
CID 5024902
2-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-3-carboxamide
CID 3992862
2-chloro-N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]pyridine-3-carboxamide
CID 3943827
N-[(Z)-[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126016397
N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4297651
2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 124537102
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 110509511
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3279486

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide (CID 3912707) is 2-chloro-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide is CCOc1cc(C=NNC(=O)c2cccnc2Cl)cc(Cl)c1OCc1cccc(C)c1.
What is the InChIKey of 2-chloro-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is ROOOAZWDOSINJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O3/c1-3-30-20-12-17(13-27-28-23(29)18-8-5-9-26-22(18)25)11-19(24)21(20)31-14-16-7-4-6-15(2)10-16/h4-13H,3,14H2,1-2H3,(H,28,29).
What are the key properties of 2-chloro-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide?
2-chloro-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 458.35 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 3912707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).