tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate

C22H26FN3O2 — CID 174319772

IUPACtert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cccc(C(=CN)/C=N/c2ccc(F)cc2)c1
InChIInChI=1S/C22H26FN3O2/c1-22(2,3)28-21(27)25-12-11-16-5-4-6-17(13-16)18(14-24)15-26-20-9-7-19(23)8-10-20/h4-10,13-15H,11-12,24H2,1-3H3,(H,25,27)/b18-14?,26-15+
InChIKeyDMDCNTKFOMLDNX-RADDMKFVSA-N
MW383.47 g/mol
LogP4.59
Rot. Bonds6

About tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate

tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate (PubChem CID 174319772) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate
PubChem CID174319772
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Nametert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cccc(C(=CN)/C=N/c2ccc(F)cc2)c1
InChIInChI=1S/C22H26FN3O2/c1-22(2,3)28-21(27)25-12-11-16-5-4-6-17(13-16)18(14-24)15-26-20-9-7-19(23)8-10-20/h4-10,13-15H,11-12,24H2,1-3H3,(H,25,27)/b18-14?,26-15+
InChIKeyDMDCNTKFOMLDNX-RADDMKFVSA-N
XLogP4.59
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(aminomethyl)phenyl]-3-(4-fluorophenyl)iminoprop-1-en-1-amine
CID 174319324
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tert-butyl N-[2-[3-(3-carbamoylphenyl)phenyl]ethyl]carbamate
CID 59316412
amino-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]iminomethanesulfonic acid
CID 22980950
tert-butyl N-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
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tert-butyl N-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]carbamate
CID 59596853
3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 121396817
tert-butyl N-[2-[3-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate
CID 18315389
tert-butyl N-[2-amino-4-(3-fluorophenyl)-2-methylbutyl]carbamate
CID 84730991
tert-butyl N-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111670550
tert-butyl N-(2-phenylethyl)carbamate;ethane
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CID 142596019

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate (CID 174319772) is tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cccc(C(=CN)/C=N/c2ccc(F)cc2)c1.
What is the InChIKey of tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate?
The InChIKey is DMDCNTKFOMLDNX-RADDMKFVSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-22(2,3)28-21(27)25-12-11-16-5-4-6-17(13-16)18(14-24)15-26-20-9-7-19(23)8-10-20/h4-10,13-15H,11-12,24H2,1-3H3,(H,25,27)/b18-14?,26-15+.
What are the key properties of tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate?
tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate has a molecular weight of 383.47 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[1-amino-3-(4-fluorophenyl)iminoprop-1-en-2-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 174319772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).