ethyl 3-(2-methoxyethyl)-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine-3-carboxylate

C22H35N3O4 — CID 74778805

IUPACethyl 3-(2-methoxyethyl)-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(CCOC)CCCN(CC2CNNC2c2ccc(OC)cc2)C1
InChIInChI=1S/C22H35N3O4/c1-4-29-21(26)22(11-13-27-2)10-5-12-25(16-22)15-18-14-23-24-20(18)17-6-8-19(28-3)9-7-17/h6-9,18,20,23-24H,4-5,10-16H2,1-3H3
InChIKeyCSQVHEYPELTIRQ-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.14
Rot. Bonds9

About ethyl 3-(2-methoxyethyl)-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine-3-carboxylate

ethyl 3-(2-methoxyethyl)-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine-3-carboxylate (PubChem CID 74778805) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is ethyl 3-(2-methoxyethyl)-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methoxyethyl)-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine-3-carboxylate
PubChem CID74778805
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Nameethyl 3-(2-methoxyethyl)-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(CCOC)CCCN(CC2CNNC2c2ccc(OC)cc2)C1
InChIInChI=1S/C22H35N3O4/c1-4-29-21(26)22(11-13-27-2)10-5-12-25(16-22)15-18-14-23-24-20(18)17-6-8-19(28-3)9-7-17/h6-9,18,20,23-24H,4-5,10-16H2,1-3H3
InChIKeyCSQVHEYPELTIRQ-UHFFFAOYSA-N
XLogP2.14
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methoxyethyl)-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 3-(2-methoxyethyl)-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine-3-carboxylate (CID 74778805) is ethyl 3-(2-methoxyethyl)-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-(2-methoxyethyl)-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-(2-methoxyethyl)-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine-3-carboxylate is CCOC(=O)C1(CCOC)CCCN(CC2CNNC2c2ccc(OC)cc2)C1.
What is the InChIKey of ethyl 3-(2-methoxyethyl)-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine-3-carboxylate?
The InChIKey is CSQVHEYPELTIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-4-29-21(26)22(11-13-27-2)10-5-12-25(16-22)15-18-14-23-24-20(18)17-6-8-19(28-3)9-7-17/h6-9,18,20,23-24H,4-5,10-16H2,1-3H3.
What are the key properties of ethyl 3-(2-methoxyethyl)-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine-3-carboxylate?
ethyl 3-(2-methoxyethyl)-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine-3-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methoxyethyl)-1-[[3-(4-methoxyphenyl)pyrazolidin-4-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 74778805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).