tert-butyl N-[3-[4-(hydroxymethyl)-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate

C23H28F3N3O4 — CID 145323607

IUPACtert-butyl N-[3-[4-(hydroxymethyl)-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate
SMILES[H]/N=C(\c1ccc(OC(F)(F)F)cc1)c1cc(CO)ccc1NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H28F3N3O4/c1-22(2,3)33-21(31)29-12-4-11-28-19-10-5-15(14-30)13-18(19)20(27)16-6-8-17(9-7-16)32-23(24,25)26/h5-10,13,27-28,30H,4,11-12,14H2,1-3H3,(H,29,31)/b27-20+
InChIKeyLLNVDQKOWLIPGT-NHFJDJAPSA-N
MW467.49 g/mol
LogP4.82
Rot. Bonds9

About tert-butyl N-[3-[4-(hydroxymethyl)-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate

tert-butyl N-[3-[4-(hydroxymethyl)-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate (PubChem CID 145323607) has the molecular formula C23H28F3N3O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(hydroxymethyl)-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(hydroxymethyl)-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate
PubChem CID145323607
Molecular FormulaC23H28F3N3O4
Molecular Weight467.49 g/mol
Exact Mass467.20
IUPAC Nametert-butyl N-[3-[4-(hydroxymethyl)-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate
SMILES[H]/N=C(\c1ccc(OC(F)(F)F)cc1)c1cc(CO)ccc1NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H28F3N3O4/c1-22(2,3)33-21(31)29-12-4-11-28-19-10-5-15(14-30)13-18(19)20(27)16-6-8-17(9-7-16)32-23(24,25)26/h5-10,13,27-28,30H,4,11-12,14H2,1-3H3,(H,29,31)/b27-20+
InChIKeyLLNVDQKOWLIPGT-NHFJDJAPSA-N
XLogP4.82
TPSA103.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate
CID 145323630
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate
CID 131997583
2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid
CID 103821830
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-[4-(trifluoromethoxy)phenyl]butanoate
CID 102366154
tert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid
CID 135207377
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate
CID 67953675
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 171885432
tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate
CID 159100091
tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate
CID 103821711

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(hydroxymethyl)-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(hydroxymethyl)-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate (CID 145323607) is tert-butyl N-[3-[4-(hydroxymethyl)-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(hydroxymethyl)-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(hydroxymethyl)-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate is [H]/N=C(\c1ccc(OC(F)(F)F)cc1)c1cc(CO)ccc1NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-(hydroxymethyl)-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate?
The InChIKey is LLNVDQKOWLIPGT-NHFJDJAPSA-N. The full InChI is InChI=1S/C23H28F3N3O4/c1-22(2,3)33-21(31)29-12-4-11-28-19-10-5-15(14-30)13-18(19)20(27)16-6-8-17(9-7-16)32-23(24,25)26/h5-10,13,27-28,30H,4,11-12,14H2,1-3H3,(H,29,31)/b27-20+.
What are the key properties of tert-butyl N-[3-[4-(hydroxymethyl)-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate?
tert-butyl N-[3-[4-(hydroxymethyl)-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate has a molecular weight of 467.49 g/mol, XLogP of 4.82, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(hydroxymethyl)-2-[4-(trifluoromethoxy)benzenecarboximidoyl]anilino]propyl]carbamate is sourced from PubChem (CID 145323607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).