(3R)-4-[2-cyano-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid

C22H25N3O3 — CID 170325131

IUPAC(3R)-4-[2-cyano-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(N2CCN(C(=O)O)C[C@H]2CC)c(C#N)c1
InChIInChI=1S/C22H25N3O3/c1-3-18-15-24(22(26)27)11-12-25(18)20-10-9-16(13-17(20)14-23)19-7-5-6-8-21(19)28-4-2/h5-10,13,18H,3-4,11-12,15H2,1-2H3,(H,26,27)/t18-/m1/s1
InChIKeyCUCUBIIIYPRDCT-GOSISDBHSA-N
MW379.46 g/mol
LogP4.20
Rot. Bonds5

About (3R)-4-[2-cyano-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid

(3R)-4-[2-cyano-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid (PubChem CID 170325131) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (3R)-4-[2-cyano-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[2-cyano-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
PubChem CID170325131
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(3R)-4-[2-cyano-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(N2CCN(C(=O)O)C[C@H]2CC)c(C#N)c1
InChIInChI=1S/C22H25N3O3/c1-3-18-15-24(22(26)27)11-12-25(18)20-10-9-16(13-17(20)14-23)19-7-5-6-8-21(19)28-4-2/h5-10,13,18H,3-4,11-12,15H2,1-2H3,(H,26,27)/t18-/m1/s1
InChIKeyCUCUBIIIYPRDCT-GOSISDBHSA-N
XLogP4.20
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-cyano-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-[2-cyano-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid (CID 170325131) is (3R)-4-[2-cyano-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[2-cyano-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-[2-cyano-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid is CCOc1ccccc1-c1ccc(N2CCN(C(=O)O)C[C@H]2CC)c(C#N)c1.
What is the InChIKey of (3R)-4-[2-cyano-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid?
The InChIKey is CUCUBIIIYPRDCT-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-3-18-15-24(22(26)27)11-12-25(18)20-10-9-16(13-17(20)14-23)19-7-5-6-8-21(19)28-4-2/h5-10,13,18H,3-4,11-12,15H2,1-2H3,(H,26,27)/t18-/m1/s1.
What are the key properties of (3R)-4-[2-cyano-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid?
(3R)-4-[2-cyano-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid has a molecular weight of 379.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-cyano-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 170325131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).