(2R)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenoxy)propanamide

C19H24FN3O2 — CID 9154560

IUPAC(2R)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenoxy)propanamide
SMILESCc1cc(/C=N\NC(=O)[C@@H](C)Oc2ccc(F)cc2)c(C)n1C(C)C
InChIInChI=1S/C19H24FN3O2/c1-12(2)23-13(3)10-16(14(23)4)11-21-22-19(24)15(5)25-18-8-6-17(20)7-9-18/h6-12,15H,1-5H3,(H,22,24)/b21-11-/t15-/m1/s1
InChIKeyOKQUWZBEWUPKEO-ZGFXFUDXSA-N
MW345.42 g/mol
LogP3.74
Rot. Bonds6

About (2R)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenoxy)propanamide

(2R)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenoxy)propanamide (PubChem CID 9154560) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is (2R)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenoxy)propanamide
PubChem CID9154560
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name(2R)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenoxy)propanamide
SMILESCc1cc(/C=N\NC(=O)[C@@H](C)Oc2ccc(F)cc2)c(C)n1C(C)C
InChIInChI=1S/C19H24FN3O2/c1-12(2)23-13(3)10-16(14(23)4)11-21-22-19(24)15(5)25-18-8-6-17(20)7-9-18/h6-12,15H,1-5H3,(H,22,24)/b21-11-/t15-/m1/s1
InChIKeyOKQUWZBEWUPKEO-ZGFXFUDXSA-N
XLogP3.74
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-2-(3-bromophenoxy)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]propanamide
CID 9153663
(2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide
CID 9294232
N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 9154315
N-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3389897
2-(4-chlorophenoxy)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]propanamide
CID 19168494
(2R)-2-(4-chlorophenoxy)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]propanamide
CID 136766938
(2S)-2-(4-chlorophenoxy)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]propanamide
CID 136766937
2-(3,4-dimethylphenoxy)-N-[(E)-(2,4-dimethylphenyl)methylideneamino]propanamide
CID 17169264
(2R)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenoxypropanamide
CID 7275620
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 135472410
(2S)-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide
CID 9154538
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methylideneamino]propanamide
CID 2788482

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenoxy)propanamide?
The IUPAC name of (2R)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenoxy)propanamide (CID 9154560) is (2R)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenoxy)propanamide.
What is the SMILES notation for (2R)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenoxy)propanamide?
The canonical SMILES for (2R)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenoxy)propanamide is Cc1cc(/C=N\NC(=O)[C@@H](C)Oc2ccc(F)cc2)c(C)n1C(C)C.
What is the InChIKey of (2R)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenoxy)propanamide?
The InChIKey is OKQUWZBEWUPKEO-ZGFXFUDXSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-12(2)23-13(3)10-16(14(23)4)11-21-22-19(24)15(5)25-18-8-6-17(20)7-9-18/h6-12,15H,1-5H3,(H,22,24)/b21-11-/t15-/m1/s1.
What are the key properties of (2R)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenoxy)propanamide?
(2R)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenoxy)propanamide has a molecular weight of 345.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenoxy)propanamide is sourced from PubChem (CID 9154560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).