N-[(2S,4S,5R)-1-acetyl-5-(hydroxymethyl)-2-phenylpiperidin-4-yl]-N-methylcyclohexanecarboxamide

C22H32N2O3 — CID 51360903

IUPACN-[(2S,4S,5R)-1-acetyl-5-(hydroxymethyl)-2-phenylpiperidin-4-yl]-N-methylcyclohexanecarboxamide
SMILESCC(=O)N1C[C@@H](CO)[C@@H](N(C)C(=O)C2CCCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H32N2O3/c1-16(26)24-14-19(15-25)20(13-21(24)17-9-5-3-6-10-17)23(2)22(27)18-11-7-4-8-12-18/h3,5-6,9-10,18-21,25H,4,7-8,11-15H2,1-2H3/t19-,20-,21-/m0/s1
InChIKeyKQAJWHWSMXVXMF-ACRUOGEOSA-N
MW372.51 g/mol
LogP3.00
Rot. Bonds4

About N-[(2S,4S,5R)-1-acetyl-5-(hydroxymethyl)-2-phenylpiperidin-4-yl]-N-methylcyclohexanecarboxamide

N-[(2S,4S,5R)-1-acetyl-5-(hydroxymethyl)-2-phenylpiperidin-4-yl]-N-methylcyclohexanecarboxamide (PubChem CID 51360903) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is N-[(2S,4S,5R)-1-acetyl-5-(hydroxymethyl)-2-phenylpiperidin-4-yl]-N-methylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S,4S,5R)-1-acetyl-5-(hydroxymethyl)-2-phenylpiperidin-4-yl]-N-methylcyclohexanecarboxamide
PubChem CID51360903
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC NameN-[(2S,4S,5R)-1-acetyl-5-(hydroxymethyl)-2-phenylpiperidin-4-yl]-N-methylcyclohexanecarboxamide
SMILESCC(=O)N1C[C@@H](CO)[C@@H](N(C)C(=O)C2CCCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H32N2O3/c1-16(26)24-14-19(15-25)20(13-21(24)17-9-5-3-6-10-17)23(2)22(27)18-11-7-4-8-12-18/h3,5-6,9-10,18-21,25H,4,7-8,11-15H2,1-2H3/t19-,20-,21-/m0/s1
InChIKeyKQAJWHWSMXVXMF-ACRUOGEOSA-N
XLogP3.00
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5R)-1-acetyl-5-(hydroxymethyl)-2-phenylpiperidin-4-yl]-N-methylcyclohexanecarboxamide?
The IUPAC name of N-[(2S,4S,5R)-1-acetyl-5-(hydroxymethyl)-2-phenylpiperidin-4-yl]-N-methylcyclohexanecarboxamide (CID 51360903) is N-[(2S,4S,5R)-1-acetyl-5-(hydroxymethyl)-2-phenylpiperidin-4-yl]-N-methylcyclohexanecarboxamide.
What is the SMILES notation for N-[(2S,4S,5R)-1-acetyl-5-(hydroxymethyl)-2-phenylpiperidin-4-yl]-N-methylcyclohexanecarboxamide?
The canonical SMILES for N-[(2S,4S,5R)-1-acetyl-5-(hydroxymethyl)-2-phenylpiperidin-4-yl]-N-methylcyclohexanecarboxamide is CC(=O)N1C[C@@H](CO)[C@@H](N(C)C(=O)C2CCCCC2)C[C@H]1c1ccccc1.
What is the InChIKey of N-[(2S,4S,5R)-1-acetyl-5-(hydroxymethyl)-2-phenylpiperidin-4-yl]-N-methylcyclohexanecarboxamide?
The InChIKey is KQAJWHWSMXVXMF-ACRUOGEOSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-16(26)24-14-19(15-25)20(13-21(24)17-9-5-3-6-10-17)23(2)22(27)18-11-7-4-8-12-18/h3,5-6,9-10,18-21,25H,4,7-8,11-15H2,1-2H3/t19-,20-,21-/m0/s1.
What are the key properties of N-[(2S,4S,5R)-1-acetyl-5-(hydroxymethyl)-2-phenylpiperidin-4-yl]-N-methylcyclohexanecarboxamide?
N-[(2S,4S,5R)-1-acetyl-5-(hydroxymethyl)-2-phenylpiperidin-4-yl]-N-methylcyclohexanecarboxamide has a molecular weight of 372.51 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,5R)-1-acetyl-5-(hydroxymethyl)-2-phenylpiperidin-4-yl]-N-methylcyclohexanecarboxamide is sourced from PubChem (CID 51360903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).