2-chloro-N-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide

C22H19ClN4O3 — CID 4997458

IUPAC2-chloro-N-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)COc2ccc(C=NNC(=O)c3cccnc3Cl)cc2)cc1
InChIInChI=1S/C22H19ClN4O3/c1-15-4-8-17(9-5-15)26-20(28)14-30-18-10-6-16(7-11-18)13-25-27-22(29)19-3-2-12-24-21(19)23/h2-13H,14H2,1H3,(H,26,28)(H,27,29)
InChIKeyKJUCWKNRXAWZOT-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.82
Rot. Bonds7

About 2-chloro-N-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide

2-chloro-N-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide (PubChem CID 4997458) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is 2-chloro-N-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
PubChem CID4997458
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name2-chloro-N-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)COc2ccc(C=NNC(=O)c3cccnc3Cl)cc2)cc1
InChIInChI=1S/C22H19ClN4O3/c1-15-4-8-17(9-5-15)26-20(28)14-30-18-10-6-16(7-11-18)13-25-27-22(29)19-3-2-12-24-21(19)23/h2-13H,14H2,1H3,(H,26,28)(H,27,29)
InChIKeyKJUCWKNRXAWZOT-UHFFFAOYSA-N
XLogP3.82
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.82
H-Bond Donors ≤ 52
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

4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 96886328
N-[[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-2-hydroxybenzamide
CID 1105534
N-(2-chloro-3-pyridinyl)-2-(4-methylphenoxy)acetamide
CID 823681
2-(4-methylphenoxy)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 968437
2-[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 5453155
N-tert-butyl-N'-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832282
N-(3-chloro-4-methylphenyl)-N'-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126164081
2-chloro-N-[[4-(dimethylamino)phenyl]methylideneamino]pyridine-3-carboxamide
CID 4592443
N-[(E)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-chlorobenzamide
CID 96877628
N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126177044
N-[(E)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide
CID 19657451
N-(4-ethylphenyl)-N'-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126179579

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide (CID 4997458) is 2-chloro-N-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide is Cc1ccc(NC(=O)COc2ccc(C=NNC(=O)c3cccnc3Cl)cc2)cc1.
What is the InChIKey of 2-chloro-N-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is KJUCWKNRXAWZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-15-4-8-17(9-5-15)26-20(28)14-30-18-10-6-16(7-11-18)13-25-27-22(29)19-3-2-12-24-21(19)23/h2-13H,14H2,1H3,(H,26,28)(H,27,29).
What are the key properties of 2-chloro-N-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide?
2-chloro-N-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 422.87 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 4997458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).