tert-butyl N-[1-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-phenylethyl]carbamate

C21H25FN2O3 — CID 142448990

IUPACtert-butyl N-[1-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-phenylethyl]carbamate
SMILESCOc1cc(/C=N/C(Cc2ccccc2)NC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C21H25FN2O3/c1-21(2,3)27-20(25)24-19(13-15-8-6-5-7-9-15)23-14-16-10-11-17(22)18(12-16)26-4/h5-12,14,19H,13H2,1-4H3,(H,24,25)/b23-14+
InChIKeyJPLIMMVLNVSQGN-OEAKJJBVSA-N
MW372.44 g/mol
LogP4.35
Rot. Bonds6

About tert-butyl N-[1-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-phenylethyl]carbamate

tert-butyl N-[1-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-phenylethyl]carbamate (PubChem CID 142448990) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is tert-butyl N-[1-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-phenylethyl]carbamate
PubChem CID142448990
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Nametert-butyl N-[1-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-phenylethyl]carbamate
SMILESCOc1cc(/C=N/C(Cc2ccccc2)NC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C21H25FN2O3/c1-21(2,3)27-20(25)24-19(13-15-8-6-5-7-9-15)23-14-16-10-11-17(22)18(12-16)26-4/h5-12,14,19H,13H2,1-4H3,(H,24,25)/b23-14+
InChIKeyJPLIMMVLNVSQGN-OEAKJJBVSA-N
XLogP4.35
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103666132
4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid
CID 174204714
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
S-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate
CID 11035726
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoate
CID 10063801

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-phenylethyl]carbamate (CID 142448990) is tert-butyl N-[1-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-phenylethyl]carbamate is COc1cc(/C=N/C(Cc2ccccc2)NC(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl N-[1-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-phenylethyl]carbamate?
The InChIKey is JPLIMMVLNVSQGN-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-21(2,3)27-20(25)24-19(13-15-8-6-5-7-9-15)23-14-16-10-11-17(22)18(12-16)26-4/h5-12,14,19H,13H2,1-4H3,(H,24,25)/b23-14+.
What are the key properties of tert-butyl N-[1-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-phenylethyl]carbamate?
tert-butyl N-[1-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-phenylethyl]carbamate has a molecular weight of 372.44 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-2-phenylethyl]carbamate is sourced from PubChem (CID 142448990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).