N-cyclohexyl-2-methyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide

C22H42N2O5 — CID 71766381

IUPACN-cyclohexyl-2-methyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide
SMILESCC(C)C(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1
InChIInChI=1S/C22H42N2O5/c1-16(2)22(29)24(17-10-6-5-7-11-17)13-9-4-3-8-12-23-14-19(26)21(28)20(27)18(23)15-25/h16-21,25-28H,3-15H2,1-2H3/t18-,19+,20-,21-/m1/s1
InChIKeyJLMILWUWVSWDDL-PLACYPQZSA-N
MW414.59 g/mol
LogP1.12
Rot. Bonds10

About N-cyclohexyl-2-methyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide

N-cyclohexyl-2-methyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide (PubChem CID 71766381) has the molecular formula C22H42N2O5 and a molecular weight of 414.59 g/mol. Its IUPAC name is N-cyclohexyl-2-methyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-methyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide
PubChem CID71766381
Molecular FormulaC22H42N2O5
Molecular Weight414.59 g/mol
Exact Mass414.31
IUPAC NameN-cyclohexyl-2-methyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide
SMILESCC(C)C(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1
InChIInChI=1S/C22H42N2O5/c1-16(2)22(29)24(17-10-6-5-7-11-17)13-9-4-3-8-12-23-14-19(26)21(28)20(27)18(23)15-25/h16-21,25-28H,3-15H2,1-2H3/t18-,19+,20-,21-/m1/s1
InChIKeyJLMILWUWVSWDDL-PLACYPQZSA-N
XLogP1.12
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-cyclohexyl-2-methyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide?
The IUPAC name of N-cyclohexyl-2-methyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide (CID 71766381) is N-cyclohexyl-2-methyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide.
What is the SMILES notation for N-cyclohexyl-2-methyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide?
The canonical SMILES for N-cyclohexyl-2-methyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide is CC(C)C(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-methyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide?
The InChIKey is JLMILWUWVSWDDL-PLACYPQZSA-N. The full InChI is InChI=1S/C22H42N2O5/c1-16(2)22(29)24(17-10-6-5-7-11-17)13-9-4-3-8-12-23-14-19(26)21(28)20(27)18(23)15-25/h16-21,25-28H,3-15H2,1-2H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of N-cyclohexyl-2-methyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide?
N-cyclohexyl-2-methyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide has a molecular weight of 414.59 g/mol, XLogP of 1.12, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-methyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]propanamide is sourced from PubChem (CID 71766381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).