(2S)-N-[(E)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-phenoxypropanamide

C21H26N2O3 — CID 39365729

IUPAC(2S)-N-[(E)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-phenoxypropanamide
SMILESCOc1cc(C)c(/C=N/NC(=O)[C@H](C)Oc2ccccc2)cc1C(C)C
InChIInChI=1S/C21H26N2O3/c1-14(2)19-12-17(15(3)11-20(19)25-5)13-22-23-21(24)16(4)26-18-9-7-6-8-10-18/h6-14,16H,1-5H3,(H,23,24)/b22-13+/t16-/m0/s1
InChIKeyLPHZHETYXRRVML-QPNANDPSSA-N
MW354.45 g/mol
LogP4.04
Rot. Bonds7

About (2S)-N-[(E)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-phenoxypropanamide

(2S)-N-[(E)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-phenoxypropanamide (PubChem CID 39365729) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S)-N-[(E)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-phenoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(E)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-phenoxypropanamide
PubChem CID39365729
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(2S)-N-[(E)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-phenoxypropanamide
SMILESCOc1cc(C)c(/C=N/NC(=O)[C@H](C)Oc2ccccc2)cc1C(C)C
InChIInChI=1S/C21H26N2O3/c1-14(2)19-12-17(15(3)11-20(19)25-5)13-22-23-21(24)16(4)26-18-9-7-6-8-10-18/h6-14,16H,1-5H3,(H,23,24)/b22-13+/t16-/m0/s1
InChIKeyLPHZHETYXRRVML-QPNANDPSSA-N
XLogP4.04
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.04
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)-N-[(Z)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-phenoxypropanamide
CID 31087323
4-methoxy-N-[1-[2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 4033480
N-(2-fluorophenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide
CID 4019456
2-(3-chlorophenoxy)-N-[(E)-(2-chlorophenyl)methylideneamino]propanamide
CID 11835557
(2R)-2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]propanamide
CID 5431291
N-(4-ethoxyphenyl)-N'-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]butanediamide
CID 4576013
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methoxyphenoxy)propanamide
CID 117071611
2-(3,4-dimethylphenoxy)-N-[(E)-(2,4-dimethylphenyl)methylideneamino]propanamide
CID 17169264
N-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 3788045
(2R)-N-[(Z)-(2-chlorophenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 5458000
N-[(2,5-dimethoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide
CID 3406373
[4-[(2-phenoxypropanoylhydrazinylidene)methyl]phenyl] benzoate
CID 4633646

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-phenoxypropanamide?
The IUPAC name of (2S)-N-[(E)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-phenoxypropanamide (CID 39365729) is (2S)-N-[(E)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-phenoxypropanamide.
What is the SMILES notation for (2S)-N-[(E)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-phenoxypropanamide?
The canonical SMILES for (2S)-N-[(E)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-phenoxypropanamide is COc1cc(C)c(/C=N/NC(=O)[C@H](C)Oc2ccccc2)cc1C(C)C.
What is the InChIKey of (2S)-N-[(E)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-phenoxypropanamide?
The InChIKey is LPHZHETYXRRVML-QPNANDPSSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14(2)19-12-17(15(3)11-20(19)25-5)13-22-23-21(24)16(4)26-18-9-7-6-8-10-18/h6-14,16H,1-5H3,(H,23,24)/b22-13+/t16-/m0/s1.
What are the key properties of (2S)-N-[(E)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-phenoxypropanamide?
(2S)-N-[(E)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-phenoxypropanamide has a molecular weight of 354.45 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-2-phenoxypropanamide is sourced from PubChem (CID 39365729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).