2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-N-phenylacetamide

C18H28N2O4 — CID 155506777

IUPAC2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-N-phenylacetamide
SMILESCOCCC[C@@]1(CO)CN(CC(=O)Nc2ccccc2)CC[C@H]1O
InChIInChI=1S/C18H28N2O4/c1-24-11-5-9-18(14-21)13-20(10-8-16(18)22)12-17(23)19-15-6-3-2-4-7-15/h2-4,6-7,16,21-22H,5,8-14H2,1H3,(H,19,23)/t16-,18+/m1/s1
InChIKeyLLFZYXSVAIIDPQ-AEFFLSMTSA-N
MW336.43 g/mol
LogP1.10
Rot. Bonds8

About 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-N-phenylacetamide

2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-N-phenylacetamide (PubChem CID 155506777) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-N-phenylacetamide
PubChem CID155506777
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-N-phenylacetamide
SMILESCOCCC[C@@]1(CO)CN(CC(=O)Nc2ccccc2)CC[C@H]1O
InChIInChI=1S/C18H28N2O4/c1-24-11-5-9-18(14-21)13-20(10-8-16(18)22)12-17(23)19-15-6-3-2-4-7-15/h2-4,6-7,16,21-22H,5,8-14H2,1H3,(H,19,23)/t16-,18+/m1/s1
InChIKeyLLFZYXSVAIIDPQ-AEFFLSMTSA-N
XLogP1.10
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.10
H-Bond Donors ≤ 53
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 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-N-phenylacetamide (CID 155506777) is 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-N-phenylacetamide is COCCC[C@@]1(CO)CN(CC(=O)Nc2ccccc2)CC[C@H]1O.
What is the InChIKey of 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-N-phenylacetamide?
The InChIKey is LLFZYXSVAIIDPQ-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-24-11-5-9-18(14-21)13-20(10-8-16(18)22)12-17(23)19-15-6-3-2-4-7-15/h2-4,6-7,16,21-22H,5,8-14H2,1H3,(H,19,23)/t16-,18+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-N-phenylacetamide?
2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-N-phenylacetamide has a molecular weight of 336.43 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 155506777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).