N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide

C21H30N4O5 — CID 171913153

IUPACN-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide
SMILESCN1CCN(CC(=O)N[C@]2(c3ccccc3)CCN(CC3OCCO3)C[C@H]2O)C1=O
InChIInChI=1S/C21H30N4O5/c1-23-9-10-25(20(23)28)14-18(27)22-21(16-5-3-2-4-6-16)7-8-24(13-17(21)26)15-19-29-11-12-30-19/h2-6,17,19,26H,7-15H2,1H3,(H,22,27)/t17-,21+/m1/s1
InChIKeyPUGBWMLRFWPDJA-UTKZUKDTSA-N
MW418.49 g/mol
LogP-0.19
Rot. Bonds6

About N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide

N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide (PubChem CID 171913153) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide
PubChem CID171913153
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC NameN-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide
SMILESCN1CCN(CC(=O)N[C@]2(c3ccccc3)CCN(CC3OCCO3)C[C@H]2O)C1=O
InChIInChI=1S/C21H30N4O5/c1-23-9-10-25(20(23)28)14-18(27)22-21(16-5-3-2-4-6-16)7-8-24(13-17(21)26)15-19-29-11-12-30-19/h2-6,17,19,26H,7-15H2,1H3,(H,22,27)/t17-,21+/m1/s1
InChIKeyPUGBWMLRFWPDJA-UTKZUKDTSA-N
XLogP-0.19
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide?
The IUPAC name of N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide (CID 171913153) is N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide.
What is the SMILES notation for N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide?
The canonical SMILES for N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide is CN1CCN(CC(=O)N[C@]2(c3ccccc3)CCN(CC3OCCO3)C[C@H]2O)C1=O.
What is the InChIKey of N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide?
The InChIKey is PUGBWMLRFWPDJA-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-23-9-10-25(20(23)28)14-18(27)22-21(16-5-3-2-4-6-16)7-8-24(13-17(21)26)15-19-29-11-12-30-19/h2-6,17,19,26H,7-15H2,1H3,(H,22,27)/t17-,21+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide?
N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide has a molecular weight of 418.49 g/mol, XLogP of -0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(1,3-dioxolan-2-ylmethyl)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(3-methyl-2-oxoimidazolidin-1-yl)acetamide is sourced from PubChem (CID 171913153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).