N-[(2R,4S,6S)-2-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-6-propan-2-yloxan-4-yl]acetamide

C21H33N3O2 — CID 133127963

IUPACN-[(2R,4S,6S)-2-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-6-propan-2-yloxan-4-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H](C(C)C)O[C@@H](C2CNNC2c2cc(C)ccc2C)C1
InChIInChI=1S/C21H33N3O2/c1-12(2)19-9-16(23-15(5)25)10-20(26-19)18-11-22-24-21(18)17-8-13(3)6-7-14(17)4/h6-8,12,16,18-22,24H,9-11H2,1-5H3,(H,23,25)/t16-,18?,19-,20+,21?/m0/s1
InChIKeyIYBMHGCCDZBXLB-GRBKOLQVSA-N
MW359.51 g/mol
LogP2.78
Rot. Bonds4

About N-[(2R,4S,6S)-2-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-6-propan-2-yloxan-4-yl]acetamide

N-[(2R,4S,6S)-2-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-6-propan-2-yloxan-4-yl]acetamide (PubChem CID 133127963) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is N-[(2R,4S,6S)-2-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-6-propan-2-yloxan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4S,6S)-2-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-6-propan-2-yloxan-4-yl]acetamide
PubChem CID133127963
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC NameN-[(2R,4S,6S)-2-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-6-propan-2-yloxan-4-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H](C(C)C)O[C@@H](C2CNNC2c2cc(C)ccc2C)C1
InChIInChI=1S/C21H33N3O2/c1-12(2)19-9-16(23-15(5)25)10-20(26-19)18-11-22-24-21(18)17-8-13(3)6-7-14(17)4/h6-8,12,16,18-22,24H,9-11H2,1-5H3,(H,23,25)/t16-,18?,19-,20+,21?/m0/s1
InChIKeyIYBMHGCCDZBXLB-GRBKOLQVSA-N
XLogP2.78
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,6S)-2-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-6-propan-2-yloxan-4-yl]acetamide?
The IUPAC name of N-[(2R,4S,6S)-2-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-6-propan-2-yloxan-4-yl]acetamide (CID 133127963) is N-[(2R,4S,6S)-2-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-6-propan-2-yloxan-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4S,6S)-2-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-6-propan-2-yloxan-4-yl]acetamide?
The canonical SMILES for N-[(2R,4S,6S)-2-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-6-propan-2-yloxan-4-yl]acetamide is CC(=O)N[C@H]1C[C@@H](C(C)C)O[C@@H](C2CNNC2c2cc(C)ccc2C)C1.
What is the InChIKey of N-[(2R,4S,6S)-2-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-6-propan-2-yloxan-4-yl]acetamide?
The InChIKey is IYBMHGCCDZBXLB-GRBKOLQVSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-12(2)19-9-16(23-15(5)25)10-20(26-19)18-11-22-24-21(18)17-8-13(3)6-7-14(17)4/h6-8,12,16,18-22,24H,9-11H2,1-5H3,(H,23,25)/t16-,18?,19-,20+,21?/m0/s1.
What are the key properties of N-[(2R,4S,6S)-2-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-6-propan-2-yloxan-4-yl]acetamide?
N-[(2R,4S,6S)-2-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-6-propan-2-yloxan-4-yl]acetamide has a molecular weight of 359.51 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S,6S)-2-[3-(2,5-dimethylphenyl)pyrazolidin-4-yl]-6-propan-2-yloxan-4-yl]acetamide is sourced from PubChem (CID 133127963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).