N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide

C15H28N2O3 — CID 54645126

IUPACN-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide
SMILESNCC[C@H]1CC[C@H](NC(=O)C2CCCCC2)[C@@H](CO)O1
InChIInChI=1S/C15H28N2O3/c16-9-8-12-6-7-13(14(10-18)20-12)17-15(19)11-4-2-1-3-5-11/h11-14,18H,1-10,16H2,(H,17,19)/t12-,13+,14-/m1/s1
InChIKeyLUJHAHFAVUKRFR-HZSPNIEDSA-N
MW284.40 g/mol
LogP0.94
Rot. Bonds5

About N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide

N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide (PubChem CID 54645126) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide
PubChem CID54645126
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC NameN-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide
SMILESNCC[C@H]1CC[C@H](NC(=O)C2CCCCC2)[C@@H](CO)O1
InChIInChI=1S/C15H28N2O3/c16-9-8-12-6-7-13(14(10-18)20-12)17-15(19)11-4-2-1-3-5-11/h11-14,18H,1-10,16H2,(H,17,19)/t12-,13+,14-/m1/s1
InChIKeyLUJHAHFAVUKRFR-HZSPNIEDSA-N
XLogP0.94
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide (CID 54645126) is N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide is NCC[C@H]1CC[C@H](NC(=O)C2CCCCC2)[C@@H](CO)O1.
What is the InChIKey of N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide?
The InChIKey is LUJHAHFAVUKRFR-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H28N2O3/c16-9-8-12-6-7-13(14(10-18)20-12)17-15(19)11-4-2-1-3-5-11/h11-14,18H,1-10,16H2,(H,17,19)/t12-,13+,14-/m1/s1.
What are the key properties of N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide?
N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide has a molecular weight of 284.40 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6R)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 54645126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).