N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide

C22H24N4O4 — CID 98095234

IUPACN-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
SMILESCOc1ccc(/C=N\NC(=O)CC[C@H]2C(=O)NN=C2C)cc1OCc1ccccc1
InChIInChI=1S/C22H24N4O4/c1-15-18(22(28)26-24-15)9-11-21(27)25-23-13-17-8-10-19(29-2)20(12-17)30-14-16-6-4-3-5-7-16/h3-8,10,12-13,18H,9,11,14H2,1-2H3,(H,25,27)(H,26,28)/b23-13-/t18-/m1/s1
InChIKeyFXROPCUFEPINEA-VLZFXTDASA-N
MW408.46 g/mol
LogP2.63
Rot. Bonds9

About N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide

N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide (PubChem CID 98095234) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
PubChem CID98095234
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC NameN-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
SMILESCOc1ccc(/C=N\NC(=O)CC[C@H]2C(=O)NN=C2C)cc1OCc1ccccc1
InChIInChI=1S/C22H24N4O4/c1-15-18(22(28)26-24-15)9-11-21(27)25-23-13-17-8-10-19(29-2)20(12-17)30-14-16-6-4-3-5-7-16/h3-8,10,12-13,18H,9,11,14H2,1-2H3,(H,25,27)(H,26,28)/b23-13-/t18-/m1/s1
InChIKeyFXROPCUFEPINEA-VLZFXTDASA-N
XLogP2.63
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]propanamide
CID 98296708
N-[(3-hydroxyphenyl)methylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide;hydrochloride
CID 171156835
3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[(Z)-(3-phenoxyphenyl)methylideneamino]propanamide
CID 6048866
ethyl N-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]carbamate
CID 6902975
N'-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 6910290
N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-3-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)propanamide
CID 5197600
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide
CID 3561561
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 8867304
3,4,5-trimethoxy-N-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 42991313
N-[(Z)-(2-chlorophenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide
CID 98451807
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 6876830
N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
CID 1389238

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide?
The IUPAC name of N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide (CID 98095234) is N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide.
What is the SMILES notation for N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide?
The canonical SMILES for N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide is COc1ccc(/C=N\NC(=O)CC[C@H]2C(=O)NN=C2C)cc1OCc1ccccc1.
What is the InChIKey of N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide?
The InChIKey is FXROPCUFEPINEA-VLZFXTDASA-N. The full InChI is InChI=1S/C22H24N4O4/c1-15-18(22(28)26-24-15)9-11-21(27)25-23-13-17-8-10-19(29-2)20(12-17)30-14-16-6-4-3-5-7-16/h3-8,10,12-13,18H,9,11,14H2,1-2H3,(H,25,27)(H,26,28)/b23-13-/t18-/m1/s1.
What are the key properties of N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide?
N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide has a molecular weight of 408.46 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-[(4R)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanamide is sourced from PubChem (CID 98095234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).