ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate

C20H31N3O2 — CID 784345

IUPACethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(c3cc(C)ccc3C)CC2)CC1
InChIInChI=1S/C20H31N3O2/c1-4-25-20(24)23-9-7-18(8-10-23)21-11-13-22(14-12-21)19-15-16(2)5-6-17(19)3/h5-6,15,18H,4,7-14H2,1-3H3
InChIKeyOFXRMPOQLXEYAT-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.05
Rot. Bonds3

About ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 784345) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate
PubChem CID784345
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Nameethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(c3cc(C)ccc3C)CC2)CC1
InChIInChI=1S/C20H31N3O2/c1-4-25-20(24)23-9-7-18(8-10-23)21-11-13-22(14-12-21)19-15-16(2)5-6-17(19)3/h5-6,15,18H,4,7-14H2,1-3H3
InChIKeyOFXRMPOQLXEYAT-UHFFFAOYSA-N
XLogP3.05
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate (CID 784345) is ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCN(c3cc(C)ccc3C)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is OFXRMPOQLXEYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-4-25-20(24)23-9-7-18(8-10-23)21-11-13-22(14-12-21)19-15-16(2)5-6-17(19)3/h5-6,15,18H,4,7-14H2,1-3H3.
What are the key properties of ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 345.49 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 784345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).