tert-butyl 2-[2-[3-oxo-3-(1-phenylimidazol-2-yl)propyl]phenyl]iminoacetate

C24H25N3O3 — CID 118039342

IUPACtert-butyl 2-[2-[3-oxo-3-(1-phenylimidazol-2-yl)propyl]phenyl]iminoacetate
SMILESCC(C)(C)OC(=O)/C=N/c1ccccc1CCC(=O)c1nccn1-c1ccccc1
InChIInChI=1S/C24H25N3O3/c1-24(2,3)30-22(29)17-26-20-12-8-7-9-18(20)13-14-21(28)23-25-15-16-27(23)19-10-5-4-6-11-19/h4-12,15-17H,13-14H2,1-3H3/b26-17+
InChIKeySDSHDNTYAFNFLN-YZSQISJMSA-N
MW403.48 g/mol
LogP4.73
Rot. Bonds7

About tert-butyl 2-[2-[3-oxo-3-(1-phenylimidazol-2-yl)propyl]phenyl]iminoacetate

tert-butyl 2-[2-[3-oxo-3-(1-phenylimidazol-2-yl)propyl]phenyl]iminoacetate (PubChem CID 118039342) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-oxo-3-(1-phenylimidazol-2-yl)propyl]phenyl]iminoacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[3-oxo-3-(1-phenylimidazol-2-yl)propyl]phenyl]iminoacetate
PubChem CID118039342
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Nametert-butyl 2-[2-[3-oxo-3-(1-phenylimidazol-2-yl)propyl]phenyl]iminoacetate
SMILESCC(C)(C)OC(=O)/C=N/c1ccccc1CCC(=O)c1nccn1-c1ccccc1
InChIInChI=1S/C24H25N3O3/c1-24(2,3)30-22(29)17-26-20-12-8-7-9-18(20)13-14-21(28)23-25-15-16-27(23)19-10-5-4-6-11-19/h4-12,15-17H,13-14H2,1-3H3/b26-17+
InChIKeySDSHDNTYAFNFLN-YZSQISJMSA-N
XLogP4.73
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3R)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]butanoate
CID 132530310
tert-butyl N-[3-oxo-1-phenyl-3-(1-phenylimidazol-2-yl)propyl]-N-phenylcarbamate
CID 138973770
ethyl (2R,3S)-3-methyl-4-oxo-2-[2-oxo-2-(1-phenylimidazol-2-yl)ethyl]-3-phenylbutanoate
CID 132530308
(3R)-3-methyl-4-phenyl-1-(1-phenylimidazol-2-yl)butan-1-one
CID 162408817
tert-butyl N-[(Z)-1-[1-[4-(methoxycarbonylamino)phenyl]imidazol-2-yl]-2-phenylethenyl]carbamate
CID 145032515
3-(2-methylphenyl)-1-(1-propylimidazol-2-yl)propan-1-one
CID 105100680
[3-tert-butyl-2-[3-(1-naphthalen-2-ylimidazol-2-yl)-3-oxopropyl]phenyl] carbamate
CID 140626120
(2R)-3,3,3-trichloro-2-(4-methoxyphenyl)-1-(1-phenylimidazol-2-yl)propan-1-one
CID 122233658
tert-butyl 2-(4-methoxyphenyl)iminoacetate
CID 10879093
3-(furan-2-yl)-1-(1-methylimidazol-2-yl)propan-1-one
CID 105101081
2-phenyl-1-(1-thiophen-2-ylimidazol-2-yl)ethanone
CID 164687398
methyl 4-(1-phenylimidazol-2-yl)sulfanylbutanoate
CID 3849132

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-oxo-3-(1-phenylimidazol-2-yl)propyl]phenyl]iminoacetate?
The IUPAC name of tert-butyl 2-[2-[3-oxo-3-(1-phenylimidazol-2-yl)propyl]phenyl]iminoacetate (CID 118039342) is tert-butyl 2-[2-[3-oxo-3-(1-phenylimidazol-2-yl)propyl]phenyl]iminoacetate.
What is the SMILES notation for tert-butyl 2-[2-[3-oxo-3-(1-phenylimidazol-2-yl)propyl]phenyl]iminoacetate?
The canonical SMILES for tert-butyl 2-[2-[3-oxo-3-(1-phenylimidazol-2-yl)propyl]phenyl]iminoacetate is CC(C)(C)OC(=O)/C=N/c1ccccc1CCC(=O)c1nccn1-c1ccccc1.
What is the InChIKey of tert-butyl 2-[2-[3-oxo-3-(1-phenylimidazol-2-yl)propyl]phenyl]iminoacetate?
The InChIKey is SDSHDNTYAFNFLN-YZSQISJMSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-24(2,3)30-22(29)17-26-20-12-8-7-9-18(20)13-14-21(28)23-25-15-16-27(23)19-10-5-4-6-11-19/h4-12,15-17H,13-14H2,1-3H3/b26-17+.
What are the key properties of tert-butyl 2-[2-[3-oxo-3-(1-phenylimidazol-2-yl)propyl]phenyl]iminoacetate?
tert-butyl 2-[2-[3-oxo-3-(1-phenylimidazol-2-yl)propyl]phenyl]iminoacetate has a molecular weight of 403.48 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[3-oxo-3-(1-phenylimidazol-2-yl)propyl]phenyl]iminoacetate is sourced from PubChem (CID 118039342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).