3-[[4-[4-(2-aminoethoxy)-2-ethenylphenyl]-2-chlorophenyl]methyl]-1-cyclohexylpyrrolidin-2-one

C27H33ClN2O2 — CID 143225141

IUPAC3-[[4-[4-(2-aminoethoxy)-2-ethenylphenyl]-2-chlorophenyl]methyl]-1-cyclohexylpyrrolidin-2-one
SMILESC=Cc1cc(OCCN)ccc1-c1ccc(CC2CCN(C3CCCCC3)C2=O)c(Cl)c1
InChIInChI=1S/C27H33ClN2O2/c1-2-19-17-24(32-15-13-29)10-11-25(19)20-8-9-21(26(28)18-20)16-22-12-14-30(27(22)31)23-6-4-3-5-7-23/h2,8-11,17-18,22-23H,1,3-7,12-16,29H2
InChIKeyYKRBFZHEDKTVHY-UHFFFAOYSA-N
MW453.03 g/mol
LogP5.71
Rot. Bonds8

About 3-[[4-[4-(2-aminoethoxy)-2-ethenylphenyl]-2-chlorophenyl]methyl]-1-cyclohexylpyrrolidin-2-one

3-[[4-[4-(2-aminoethoxy)-2-ethenylphenyl]-2-chlorophenyl]methyl]-1-cyclohexylpyrrolidin-2-one (PubChem CID 143225141) has the molecular formula C27H33ClN2O2 and a molecular weight of 453.03 g/mol. Its IUPAC name is 3-[[4-[4-(2-aminoethoxy)-2-ethenylphenyl]-2-chlorophenyl]methyl]-1-cyclohexylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[[4-[4-(2-aminoethoxy)-2-ethenylphenyl]-2-chlorophenyl]methyl]-1-cyclohexylpyrrolidin-2-one
PubChem CID143225141
Molecular FormulaC27H33ClN2O2
Molecular Weight453.03 g/mol
Exact Mass452.22
IUPAC Name3-[[4-[4-(2-aminoethoxy)-2-ethenylphenyl]-2-chlorophenyl]methyl]-1-cyclohexylpyrrolidin-2-one
SMILESC=Cc1cc(OCCN)ccc1-c1ccc(CC2CCN(C3CCCCC3)C2=O)c(Cl)c1
InChIInChI=1S/C27H33ClN2O2/c1-2-19-17-24(32-15-13-29)10-11-25(19)20-8-9-21(26(28)18-20)16-22-12-14-30(27(22)31)23-6-4-3-5-7-23/h2,8-11,17-18,22-23H,1,3-7,12-16,29H2
InChIKeyYKRBFZHEDKTVHY-UHFFFAOYSA-N
XLogP5.71
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.03
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(2-aminoethoxy)-2-ethenylphenyl]-2-chlorophenyl]methyl]-1-cyclohexylpyrrolidin-2-one?
The IUPAC name of 3-[[4-[4-(2-aminoethoxy)-2-ethenylphenyl]-2-chlorophenyl]methyl]-1-cyclohexylpyrrolidin-2-one (CID 143225141) is 3-[[4-[4-(2-aminoethoxy)-2-ethenylphenyl]-2-chlorophenyl]methyl]-1-cyclohexylpyrrolidin-2-one.
What is the SMILES notation for 3-[[4-[4-(2-aminoethoxy)-2-ethenylphenyl]-2-chlorophenyl]methyl]-1-cyclohexylpyrrolidin-2-one?
The canonical SMILES for 3-[[4-[4-(2-aminoethoxy)-2-ethenylphenyl]-2-chlorophenyl]methyl]-1-cyclohexylpyrrolidin-2-one is C=Cc1cc(OCCN)ccc1-c1ccc(CC2CCN(C3CCCCC3)C2=O)c(Cl)c1.
What is the InChIKey of 3-[[4-[4-(2-aminoethoxy)-2-ethenylphenyl]-2-chlorophenyl]methyl]-1-cyclohexylpyrrolidin-2-one?
The InChIKey is YKRBFZHEDKTVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O2/c1-2-19-17-24(32-15-13-29)10-11-25(19)20-8-9-21(26(28)18-20)16-22-12-14-30(27(22)31)23-6-4-3-5-7-23/h2,8-11,17-18,22-23H,1,3-7,12-16,29H2.
What are the key properties of 3-[[4-[4-(2-aminoethoxy)-2-ethenylphenyl]-2-chlorophenyl]methyl]-1-cyclohexylpyrrolidin-2-one?
3-[[4-[4-(2-aminoethoxy)-2-ethenylphenyl]-2-chlorophenyl]methyl]-1-cyclohexylpyrrolidin-2-one has a molecular weight of 453.03 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(2-aminoethoxy)-2-ethenylphenyl]-2-chlorophenyl]methyl]-1-cyclohexylpyrrolidin-2-one is sourced from PubChem (CID 143225141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).