3-(2-hydroxy-2-methylpropoxy)-N-[(1R)-1-phenylethyl]-4-pyrazolidin-4-ylbenzamide

C22H29N3O3 — CID 131636011

IUPAC3-(2-hydroxy-2-methylpropoxy)-N-[(1R)-1-phenylethyl]-4-pyrazolidin-4-ylbenzamide
SMILESC[C@@H](NC(=O)c1ccc(C2CNNC2)c(OCC(C)(C)O)c1)c1ccccc1
InChIInChI=1S/C22H29N3O3/c1-15(16-7-5-4-6-8-16)25-21(26)17-9-10-19(18-12-23-24-13-18)20(11-17)28-14-22(2,3)27/h4-11,15,18,23-24,27H,12-14H2,1-3H3,(H,25,26)/t15-/m1/s1
InChIKeyDATXAEFIMSFPQZ-OAHLLOKOSA-N
MW383.49 g/mol
LogP2.52
Rot. Bonds7

About 3-(2-hydroxy-2-methylpropoxy)-N-[(1R)-1-phenylethyl]-4-pyrazolidin-4-ylbenzamide

3-(2-hydroxy-2-methylpropoxy)-N-[(1R)-1-phenylethyl]-4-pyrazolidin-4-ylbenzamide (PubChem CID 131636011) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-(2-hydroxy-2-methylpropoxy)-N-[(1R)-1-phenylethyl]-4-pyrazolidin-4-ylbenzamide.

Molecular Properties

Compound Name3-(2-hydroxy-2-methylpropoxy)-N-[(1R)-1-phenylethyl]-4-pyrazolidin-4-ylbenzamide
PubChem CID131636011
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name3-(2-hydroxy-2-methylpropoxy)-N-[(1R)-1-phenylethyl]-4-pyrazolidin-4-ylbenzamide
SMILESC[C@@H](NC(=O)c1ccc(C2CNNC2)c(OCC(C)(C)O)c1)c1ccccc1
InChIInChI=1S/C22H29N3O3/c1-15(16-7-5-4-6-8-16)25-21(26)17-9-10-19(18-12-23-24-13-18)20(11-17)28-14-22(2,3)27/h4-11,15,18,23-24,27H,12-14H2,1-3H3,(H,25,26)/t15-/m1/s1
InChIKeyDATXAEFIMSFPQZ-OAHLLOKOSA-N
XLogP2.52
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2-methylpropoxy)-N-[(1R)-1-phenylethyl]-4-pyrazolidin-4-ylbenzamide?
The IUPAC name of 3-(2-hydroxy-2-methylpropoxy)-N-[(1R)-1-phenylethyl]-4-pyrazolidin-4-ylbenzamide (CID 131636011) is 3-(2-hydroxy-2-methylpropoxy)-N-[(1R)-1-phenylethyl]-4-pyrazolidin-4-ylbenzamide.
What is the SMILES notation for 3-(2-hydroxy-2-methylpropoxy)-N-[(1R)-1-phenylethyl]-4-pyrazolidin-4-ylbenzamide?
The canonical SMILES for 3-(2-hydroxy-2-methylpropoxy)-N-[(1R)-1-phenylethyl]-4-pyrazolidin-4-ylbenzamide is C[C@@H](NC(=O)c1ccc(C2CNNC2)c(OCC(C)(C)O)c1)c1ccccc1.
What is the InChIKey of 3-(2-hydroxy-2-methylpropoxy)-N-[(1R)-1-phenylethyl]-4-pyrazolidin-4-ylbenzamide?
The InChIKey is DATXAEFIMSFPQZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-15(16-7-5-4-6-8-16)25-21(26)17-9-10-19(18-12-23-24-13-18)20(11-17)28-14-22(2,3)27/h4-11,15,18,23-24,27H,12-14H2,1-3H3,(H,25,26)/t15-/m1/s1.
What are the key properties of 3-(2-hydroxy-2-methylpropoxy)-N-[(1R)-1-phenylethyl]-4-pyrazolidin-4-ylbenzamide?
3-(2-hydroxy-2-methylpropoxy)-N-[(1R)-1-phenylethyl]-4-pyrazolidin-4-ylbenzamide has a molecular weight of 383.49 g/mol, XLogP of 2.52, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2-methylpropoxy)-N-[(1R)-1-phenylethyl]-4-pyrazolidin-4-ylbenzamide is sourced from PubChem (CID 131636011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).