tert-butyl N-[4-[[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methanimidoylphenyl]carbamate

C21H24F3N3O3 — CID 174333432

IUPACtert-butyl N-[4-[[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methanimidoylphenyl]carbamate
SMILES[H]/N=C/c1cc(COc2cc(CN)ccc2C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H24F3N3O3/c1-20(2,3)30-19(28)27-17-7-5-14(8-15(17)11-26)12-29-18-9-13(10-25)4-6-16(18)21(22,23)24/h4-9,11,26H,10,12,25H2,1-3H3,(H,27,28)/b26-11+
InChIKeyRHLMAENJYSGFPL-KBKYJPHKSA-N
MW423.44 g/mol
LogP5.09
Rot. Bonds6

About tert-butyl N-[4-[[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methanimidoylphenyl]carbamate

tert-butyl N-[4-[[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methanimidoylphenyl]carbamate (PubChem CID 174333432) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methanimidoylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methanimidoylphenyl]carbamate
PubChem CID174333432
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Nametert-butyl N-[4-[[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methanimidoylphenyl]carbamate
SMILES[H]/N=C/c1cc(COc2cc(CN)ccc2C(F)(F)F)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C21H24F3N3O3/c1-20(2,3)30-19(28)27-17-7-5-14(8-15(17)11-26)12-29-18-9-13(10-25)4-6-16(18)21(22,23)24/h4-9,11,26H,10,12,25H2,1-3H3,(H,27,28)/b26-11+
InChIKeyRHLMAENJYSGFPL-KBKYJPHKSA-N
XLogP5.09
TPSA97.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methanimidoylphenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
N-[[3-[(4-amino-3-methanimidoylphenyl)methoxy]-4-(trifluoromethyl)phenyl]methyl]-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 174333434
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230
tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate
CID 117236540
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
tert-butyl N-[2-amino-5-ethoxy-4-(trifluoromethyl)phenyl]carbamate
CID 67361421
[3-(pyrimidin-5-ylmethoxy)-4-(trifluoromethyl)phenyl]methanamine
CID 174335229
4-(aminomethyl)-2-methanimidoylaniline;ethane
CID 143089869
tert-butyl N-[2-methoxy-4-(2-oxopentyl)phenyl]carbamate
CID 70242201
tert-butyl N-[4-(3-hydroxypropyl)-2-methoxyphenyl]carbamate
CID 117451587
tert-butyl N-[5-(2-aminoethyl)-2-methoxyphenyl]carbamate
CID 117420116
tert-butyl N-(2-chloropyrimidin-4-yl)-N-[3-methanimidoyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 137381847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methanimidoylphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methanimidoylphenyl]carbamate (CID 174333432) is tert-butyl N-[4-[[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methanimidoylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methanimidoylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methanimidoylphenyl]carbamate is [H]/N=C/c1cc(COc2cc(CN)ccc2C(F)(F)F)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methanimidoylphenyl]carbamate?
The InChIKey is RHLMAENJYSGFPL-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-20(2,3)30-19(28)27-17-7-5-14(8-15(17)11-26)12-29-18-9-13(10-25)4-6-16(18)21(22,23)24/h4-9,11,26H,10,12,25H2,1-3H3,(H,27,28)/b26-11+.
What are the key properties of tert-butyl N-[4-[[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methanimidoylphenyl]carbamate?
tert-butyl N-[4-[[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methanimidoylphenyl]carbamate has a molecular weight of 423.44 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methanimidoylphenyl]carbamate is sourced from PubChem (CID 174333432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).