4-[2-[5-[(tert-butylamino)methyl]-5-methyl-1,3-dioxan-2-yl]ethyl-[(4-ethoxy-2,3-difluorophenyl)methyl]amino]benzonitrile

C28H37F2N3O3 — CID 176963330

IUPAC4-[2-[5-[(tert-butylamino)methyl]-5-methyl-1,3-dioxan-2-yl]ethyl-[(4-ethoxy-2,3-difluorophenyl)methyl]amino]benzonitrile
SMILESCCOc1ccc(CN(CCC2OCC(C)(CNC(C)(C)C)CO2)c2ccc(C#N)cc2)c(F)c1F
InChIInChI=1S/C28H37F2N3O3/c1-6-34-23-12-9-21(25(29)26(23)30)16-33(22-10-7-20(15-31)8-11-22)14-13-24-35-18-28(5,19-36-24)17-32-27(2,3)4/h7-12,24,32H,6,13-14,16-19H2,1-5H3
InChIKeyOOVDWJCZKDDTDV-UHFFFAOYSA-N
MW501.62 g/mol
LogP5.40
Rot. Bonds10

About 4-[2-[5-[(tert-butylamino)methyl]-5-methyl-1,3-dioxan-2-yl]ethyl-[(4-ethoxy-2,3-difluorophenyl)methyl]amino]benzonitrile

4-[2-[5-[(tert-butylamino)methyl]-5-methyl-1,3-dioxan-2-yl]ethyl-[(4-ethoxy-2,3-difluorophenyl)methyl]amino]benzonitrile (PubChem CID 176963330) has the molecular formula C28H37F2N3O3 and a molecular weight of 501.62 g/mol. Its IUPAC name is 4-[2-[5-[(tert-butylamino)methyl]-5-methyl-1,3-dioxan-2-yl]ethyl-[(4-ethoxy-2,3-difluorophenyl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[2-[5-[(tert-butylamino)methyl]-5-methyl-1,3-dioxan-2-yl]ethyl-[(4-ethoxy-2,3-difluorophenyl)methyl]amino]benzonitrile
PubChem CID176963330
Molecular FormulaC28H37F2N3O3
Molecular Weight501.62 g/mol
Exact Mass501.28
IUPAC Name4-[2-[5-[(tert-butylamino)methyl]-5-methyl-1,3-dioxan-2-yl]ethyl-[(4-ethoxy-2,3-difluorophenyl)methyl]amino]benzonitrile
SMILESCCOc1ccc(CN(CCC2OCC(C)(CNC(C)(C)C)CO2)c2ccc(C#N)cc2)c(F)c1F
InChIInChI=1S/C28H37F2N3O3/c1-6-34-23-12-9-21(25(29)26(23)30)16-33(22-10-7-20(15-31)8-11-22)14-13-24-35-18-28(5,19-36-24)17-32-27(2,3)4/h7-12,24,32H,6,13-14,16-19H2,1-5H3
InChIKeyOOVDWJCZKDDTDV-UHFFFAOYSA-N
XLogP5.40
TPSA66.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-ethoxy-2,3-difluorophenyl)methyl-[(3R)-3-ethoxy-3-[4-(methylamino)but-2-ynoxy]propyl]amino]benzonitrile
CID 176963513
4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile
CID 62970763
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
5-[(4-cyclopropylphenyl)methyl-[2-[5-ethenyl-5-(methylaminomethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile
CID 176963554
4-[(4-bromo-1-tritylimidazol-2-yl)-[(4-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]benzonitrile
CID 69141287
6-ethoxy-2,3-difluorobenzonitrile
CID 119017576
4-(2-amino-5-ethoxy-4-fluoro-N-methylanilino)benzonitrile
CID 63593061
1-ethoxy-2,3-difluoro-4-(isocyanatomethyl)benzene
CID 117303522
1-[2-(4-cyclobutylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene
CID 118119075
2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzonitrile
CID 23052003
4-(5-methyl-5-propyl-1,3-dioxan-2-yl)benzonitrile
CID 18611717
tert-butyl formate;5-[(3-fluoro-4-methoxyphenyl)methyl-[2-[5-(hydroxymethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile;methanamine
CID 176963537

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(tert-butylamino)methyl]-5-methyl-1,3-dioxan-2-yl]ethyl-[(4-ethoxy-2,3-difluorophenyl)methyl]amino]benzonitrile?
The IUPAC name of 4-[2-[5-[(tert-butylamino)methyl]-5-methyl-1,3-dioxan-2-yl]ethyl-[(4-ethoxy-2,3-difluorophenyl)methyl]amino]benzonitrile (CID 176963330) is 4-[2-[5-[(tert-butylamino)methyl]-5-methyl-1,3-dioxan-2-yl]ethyl-[(4-ethoxy-2,3-difluorophenyl)methyl]amino]benzonitrile.
What is the SMILES notation for 4-[2-[5-[(tert-butylamino)methyl]-5-methyl-1,3-dioxan-2-yl]ethyl-[(4-ethoxy-2,3-difluorophenyl)methyl]amino]benzonitrile?
The canonical SMILES for 4-[2-[5-[(tert-butylamino)methyl]-5-methyl-1,3-dioxan-2-yl]ethyl-[(4-ethoxy-2,3-difluorophenyl)methyl]amino]benzonitrile is CCOc1ccc(CN(CCC2OCC(C)(CNC(C)(C)C)CO2)c2ccc(C#N)cc2)c(F)c1F.
What is the InChIKey of 4-[2-[5-[(tert-butylamino)methyl]-5-methyl-1,3-dioxan-2-yl]ethyl-[(4-ethoxy-2,3-difluorophenyl)methyl]amino]benzonitrile?
The InChIKey is OOVDWJCZKDDTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N3O3/c1-6-34-23-12-9-21(25(29)26(23)30)16-33(22-10-7-20(15-31)8-11-22)14-13-24-35-18-28(5,19-36-24)17-32-27(2,3)4/h7-12,24,32H,6,13-14,16-19H2,1-5H3.
What are the key properties of 4-[2-[5-[(tert-butylamino)methyl]-5-methyl-1,3-dioxan-2-yl]ethyl-[(4-ethoxy-2,3-difluorophenyl)methyl]amino]benzonitrile?
4-[2-[5-[(tert-butylamino)methyl]-5-methyl-1,3-dioxan-2-yl]ethyl-[(4-ethoxy-2,3-difluorophenyl)methyl]amino]benzonitrile has a molecular weight of 501.62 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(tert-butylamino)methyl]-5-methyl-1,3-dioxan-2-yl]ethyl-[(4-ethoxy-2,3-difluorophenyl)methyl]amino]benzonitrile is sourced from PubChem (CID 176963330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).