N-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]pyridine-4-carboxamide

C24H23ClN4O3 — CID 4113507

IUPACN-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]pyridine-4-carboxamide
SMILESCC(=NNC(=O)c1ccncc1)c1ccc(NC(=O)C(C)Oc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C24H23ClN4O3/c1-15-14-20(25)6-9-22(15)32-17(3)23(30)27-21-7-4-18(5-8-21)16(2)28-29-24(31)19-10-12-26-13-11-19/h4-14,17H,1-3H3,(H,27,30)(H,29,31)
InChIKeyJSXBHYNKUPXSBU-UHFFFAOYSA-N
MW450.93 g/mol
LogP4.60
Rot. Bonds7

About N-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]pyridine-4-carboxamide

N-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]pyridine-4-carboxamide (PubChem CID 4113507) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is N-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]pyridine-4-carboxamide
PubChem CID4113507
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC NameN-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]pyridine-4-carboxamide
SMILESCC(=NNC(=O)c1ccncc1)c1ccc(NC(=O)C(C)Oc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C24H23ClN4O3/c1-15-14-20(25)6-9-22(15)32-17(3)23(30)27-21-7-4-18(5-8-21)16(2)28-29-24(31)19-10-12-26-13-11-19/h4-14,17H,1-3H3,(H,27,30)(H,29,31)
InChIKeyJSXBHYNKUPXSBU-UHFFFAOYSA-N
XLogP4.60
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-[4-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide
CID 28873113
N-[(E)-1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]furan-2-carboxamide
CID 17373926
methyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate
CID 723990
(2S)-2-(2,4-dichlorophenoxy)-N-[4-(pyridine-4-carbonyl)phenyl]propanamide
CID 38112522
N-[1-(4-bromophenyl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
CID 3534165
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976
N-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 3621594
(2R)-N-[(Z)-1-[4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 40738270
2-(4-chloro-2-methylphenoxy)-N-(3,4-difluorophenyl)propanamide
CID 2932686
(2R)-N-(3-chloro-4-fluorophenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2683063
N-[(Z)-1-[3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
CID 5431501
(2S)-2-(4-chloro-2-methylphenoxy)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]propanamide
CID 25406380

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]pyridine-4-carboxamide (CID 4113507) is N-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]pyridine-4-carboxamide is CC(=NNC(=O)c1ccncc1)c1ccc(NC(=O)C(C)Oc2ccc(Cl)cc2C)cc1.
What is the InChIKey of N-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]pyridine-4-carboxamide?
The InChIKey is JSXBHYNKUPXSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-15-14-20(25)6-9-22(15)32-17(3)23(30)27-21-7-4-18(5-8-21)16(2)28-29-24(31)19-10-12-26-13-11-19/h4-14,17H,1-3H3,(H,27,30)(H,29,31).
What are the key properties of N-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]pyridine-4-carboxamide?
N-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]pyridine-4-carboxamide has a molecular weight of 450.93 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 4113507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).