(3S,6S)-6-(hydroxymethyl)-3-propan-2-yl-4-tetradecylpiperazin-2-one

C22H44N2O2 — CID 10090448

IUPAC(3S,6S)-6-(hydroxymethyl)-3-propan-2-yl-4-tetradecylpiperazin-2-one
SMILESCCCCCCCCCCCCCCN1C[C@@H](CO)NC(=O)[C@@H]1C(C)C
InChIInChI=1S/C22H44N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-20(18-25)23-22(26)21(24)19(2)3/h19-21,25H,4-18H2,1-3H3,(H,23,26)/t20-,21-/m0/s1
InChIKeyFOBRKDPEFVVJQN-SFTDATJTSA-N
MW368.61 g/mol
LogP4.50
Rot. Bonds15

About (3S,6S)-6-(hydroxymethyl)-3-propan-2-yl-4-tetradecylpiperazin-2-one

(3S,6S)-6-(hydroxymethyl)-3-propan-2-yl-4-tetradecylpiperazin-2-one (PubChem CID 10090448) has the molecular formula C22H44N2O2 and a molecular weight of 368.61 g/mol. Its IUPAC name is (3S,6S)-6-(hydroxymethyl)-3-propan-2-yl-4-tetradecylpiperazin-2-one.

Molecular Properties

Compound Name(3S,6S)-6-(hydroxymethyl)-3-propan-2-yl-4-tetradecylpiperazin-2-one
PubChem CID10090448
Molecular FormulaC22H44N2O2
Molecular Weight368.61 g/mol
Exact Mass368.34
IUPAC Name(3S,6S)-6-(hydroxymethyl)-3-propan-2-yl-4-tetradecylpiperazin-2-one
SMILESCCCCCCCCCCCCCCN1C[C@@H](CO)NC(=O)[C@@H]1C(C)C
InChIInChI=1S/C22H44N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-20(18-25)23-22(26)21(24)19(2)3/h19-21,25H,4-18H2,1-3H3,(H,23,26)/t20-,21-/m0/s1
InChIKeyFOBRKDPEFVVJQN-SFTDATJTSA-N
XLogP4.50
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.61
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3S,6S)-6-(hydroxymethyl)-3-propan-2-yl-4-tetradecylpiperazin-2-one?
The IUPAC name of (3S,6S)-6-(hydroxymethyl)-3-propan-2-yl-4-tetradecylpiperazin-2-one (CID 10090448) is (3S,6S)-6-(hydroxymethyl)-3-propan-2-yl-4-tetradecylpiperazin-2-one.
What is the SMILES notation for (3S,6S)-6-(hydroxymethyl)-3-propan-2-yl-4-tetradecylpiperazin-2-one?
The canonical SMILES for (3S,6S)-6-(hydroxymethyl)-3-propan-2-yl-4-tetradecylpiperazin-2-one is CCCCCCCCCCCCCCN1C[C@@H](CO)NC(=O)[C@@H]1C(C)C.
What is the InChIKey of (3S,6S)-6-(hydroxymethyl)-3-propan-2-yl-4-tetradecylpiperazin-2-one?
The InChIKey is FOBRKDPEFVVJQN-SFTDATJTSA-N. The full InChI is InChI=1S/C22H44N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-20(18-25)23-22(26)21(24)19(2)3/h19-21,25H,4-18H2,1-3H3,(H,23,26)/t20-,21-/m0/s1.
What are the key properties of (3S,6S)-6-(hydroxymethyl)-3-propan-2-yl-4-tetradecylpiperazin-2-one?
(3S,6S)-6-(hydroxymethyl)-3-propan-2-yl-4-tetradecylpiperazin-2-one has a molecular weight of 368.61 g/mol, XLogP of 4.50, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-(hydroxymethyl)-3-propan-2-yl-4-tetradecylpiperazin-2-one is sourced from PubChem (CID 10090448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).