ethyl 1-[[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate

C23H37N3O3 — CID 74775207

IUPACethyl 1-[[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCOC)CCN(CC2CNNC2c2cc(C)ccc2C)CC1
InChIInChI=1S/C23H37N3O3/c1-5-29-22(27)23(10-13-28-4)8-11-26(12-9-23)16-19-15-24-25-21(19)20-14-17(2)6-7-18(20)3/h6-7,14,19,21,24-25H,5,8-13,15-16H2,1-4H3
InChIKeyNJOADLPRRVGUAZ-UHFFFAOYSA-N
MW403.57 g/mol
LogP2.75
Rot. Bonds8

About ethyl 1-[[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate

ethyl 1-[[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate (PubChem CID 74775207) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is ethyl 1-[[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
PubChem CID74775207
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Nameethyl 1-[[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCOC)CCN(CC2CNNC2c2cc(C)ccc2C)CC1
InChIInChI=1S/C23H37N3O3/c1-5-29-22(27)23(10-13-28-4)8-11-26(12-9-23)16-19-15-24-25-21(19)20-14-17(2)6-7-18(20)3/h6-7,14,19,21,24-25H,5,8-13,15-16H2,1-4H3
InChIKeyNJOADLPRRVGUAZ-UHFFFAOYSA-N
XLogP2.75
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate (CID 74775207) is ethyl 1-[[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate is CCOC(=O)C1(CCOC)CCN(CC2CNNC2c2cc(C)ccc2C)CC1.
What is the InChIKey of ethyl 1-[[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate?
The InChIKey is NJOADLPRRVGUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-5-29-22(27)23(10-13-28-4)8-11-26(12-9-23)16-19-15-24-25-21(19)20-14-17(2)6-7-18(20)3/h6-7,14,19,21,24-25H,5,8-13,15-16H2,1-4H3.
What are the key properties of ethyl 1-[[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate?
ethyl 1-[[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate has a molecular weight of 403.57 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate is sourced from PubChem (CID 74775207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).