2-(2-aminoethanimidoyl)-4-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-N-methylaniline

C23H28FN5O — CID 163274493

IUPAC2-(2-aminoethanimidoyl)-4-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-N-methylaniline
SMILES[H]/N=C(\CN)c1cc(-c2ccc(F)cc2OCCc2c(C)nn(C)c2C)ccc1NC
InChIInChI=1S/C23H28FN5O/c1-14-18(15(2)29(4)28-14)9-10-30-23-12-17(24)6-7-19(23)16-5-8-22(27-3)20(11-16)21(26)13-25/h5-8,11-12,26-27H,9-10,13,25H2,1-4H3/b26-21+
InChIKeyGUTPSDNQUIACAR-YYADALCUSA-N
MW409.51 g/mol
LogP3.83
Rot. Bonds8

About 2-(2-aminoethanimidoyl)-4-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-N-methylaniline

2-(2-aminoethanimidoyl)-4-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-N-methylaniline (PubChem CID 163274493) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-(2-aminoethanimidoyl)-4-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-N-methylaniline.

Molecular Properties

Compound Name2-(2-aminoethanimidoyl)-4-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-N-methylaniline
PubChem CID163274493
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name2-(2-aminoethanimidoyl)-4-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-N-methylaniline
SMILES[H]/N=C(\CN)c1cc(-c2ccc(F)cc2OCCc2c(C)nn(C)c2C)ccc1NC
InChIInChI=1S/C23H28FN5O/c1-14-18(15(2)29(4)28-14)9-10-30-23-12-17(24)6-7-19(23)16-5-8-22(27-3)20(11-16)21(26)13-25/h5-8,11-12,26-27H,9-10,13,25H2,1-4H3/b26-21+
InChIKeyGUTPSDNQUIACAR-YYADALCUSA-N
XLogP3.83
TPSA88.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline
CID 149200243
4-[2-[5-fluoro-2-[3-(methylaminomethyl)imidazo[1,2-a]pyridin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazole-3-carboxylic acid
CID 137365880
1-[4-[2-[5-fluoro-2-[3-(methylaminomethyl)imidazo[1,2-a]pyridin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol
CID 171065693
2-[6-[2-[2-[1,5-dimethyl-3-(methylsulfonylmethyl)pyrazol-4-yl]ethoxy]-4-fluorophenyl]imidazo[1,2-a]pyridin-3-yl]ethanamine
CID 137366164
1-[6-[2-[2-[1,5-dimethyl-3-(methylsulfonylmethyl)pyrazol-4-yl]ethoxy]-4-fluorophenyl]imidazo[1,2-a]pyridin-3-yl]-N-methylmethanamine
CID 137365922
5-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 79242452
5-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-3-propylindazole
CID 147151139
2-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]ethanamine
CID 105492843
N-(4-fluoro-2-pyrrol-1-ylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 75506187
tert-butyl N-[2-[6-[4-fluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]ethyl]carbamate
CID 176899843
2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 28938789
N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 55713823

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethanimidoyl)-4-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-N-methylaniline?
The IUPAC name of 2-(2-aminoethanimidoyl)-4-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-N-methylaniline (CID 163274493) is 2-(2-aminoethanimidoyl)-4-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-N-methylaniline.
What is the SMILES notation for 2-(2-aminoethanimidoyl)-4-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-N-methylaniline?
The canonical SMILES for 2-(2-aminoethanimidoyl)-4-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-N-methylaniline is [H]/N=C(\CN)c1cc(-c2ccc(F)cc2OCCc2c(C)nn(C)c2C)ccc1NC.
What is the InChIKey of 2-(2-aminoethanimidoyl)-4-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-N-methylaniline?
The InChIKey is GUTPSDNQUIACAR-YYADALCUSA-N. The full InChI is InChI=1S/C23H28FN5O/c1-14-18(15(2)29(4)28-14)9-10-30-23-12-17(24)6-7-19(23)16-5-8-22(27-3)20(11-16)21(26)13-25/h5-8,11-12,26-27H,9-10,13,25H2,1-4H3/b26-21+.
What are the key properties of 2-(2-aminoethanimidoyl)-4-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-N-methylaniline?
2-(2-aminoethanimidoyl)-4-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-N-methylaniline has a molecular weight of 409.51 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethanimidoyl)-4-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-N-methylaniline is sourced from PubChem (CID 163274493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).