N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(4-phenylbutyl)piperidin-3-yl]acetamide

C18H28N2O4 — CID 73211821

IUPACN-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(4-phenylbutyl)piperidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CN(CCCCc2ccccc2)[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H28N2O4/c1-13(22)19-15-11-20(16(12-21)18(24)17(15)23)10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,15-18,21,23-24H,5-6,9-12H2,1H3,(H,19,22)/t15-,16+,17+,18+/m0/s1
InChIKeyLOYCEKWZRXOTLF-BSDSXHPESA-N
MW336.43 g/mol
LogP-0.09
Rot. Bonds7

About N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(4-phenylbutyl)piperidin-3-yl]acetamide

N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(4-phenylbutyl)piperidin-3-yl]acetamide (PubChem CID 73211821) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(4-phenylbutyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(4-phenylbutyl)piperidin-3-yl]acetamide
PubChem CID73211821
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC NameN-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(4-phenylbutyl)piperidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CN(CCCCc2ccccc2)[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H28N2O4/c1-13(22)19-15-11-20(16(12-21)18(24)17(15)23)10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,15-18,21,23-24H,5-6,9-12H2,1H3,(H,19,22)/t15-,16+,17+,18+/m0/s1
InChIKeyLOYCEKWZRXOTLF-BSDSXHPESA-N
XLogP-0.09
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(4-phenylbutyl)piperidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(4-phenylbutyl)piperidin-3-yl]acetamide (CID 73211821) is N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(4-phenylbutyl)piperidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(4-phenylbutyl)piperidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(4-phenylbutyl)piperidin-3-yl]acetamide is CC(=O)N[C@H]1CN(CCCCc2ccccc2)[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(4-phenylbutyl)piperidin-3-yl]acetamide?
The InChIKey is LOYCEKWZRXOTLF-BSDSXHPESA-N. The full InChI is InChI=1S/C18H28N2O4/c1-13(22)19-15-11-20(16(12-21)18(24)17(15)23)10-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,15-18,21,23-24H,5-6,9-12H2,1H3,(H,19,22)/t15-,16+,17+,18+/m0/s1.
What are the key properties of N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(4-phenylbutyl)piperidin-3-yl]acetamide?
N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(4-phenylbutyl)piperidin-3-yl]acetamide has a molecular weight of 336.43 g/mol, XLogP of -0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-1-(4-phenylbutyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 73211821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).