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

C25H40N2O5 — CID 71713635

IUPACN-cyclohexyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide
SMILESO=C(c1ccccc1)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1
InChIInChI=1S/C25H40N2O5/c28-18-21-23(30)24(31)22(29)17-26(21)15-9-1-2-10-16-27(20-13-7-4-8-14-20)25(32)19-11-5-3-6-12-19/h3,5-6,11-12,20-24,28-31H,1-2,4,7-10,13-18H2/t21-,22+,23-,24-/m1/s1
InChIKeyKNCUAOLJTIQUNS-UEQSERJNSA-N
MW448.60 g/mol
LogP1.78
Rot. Bonds10

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

N-cyclohexyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide (PubChem CID 71713635) has the molecular formula C25H40N2O5 and a molecular weight of 448.60 g/mol. Its IUPAC name is N-cyclohexyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide
PubChem CID71713635
Molecular FormulaC25H40N2O5
Molecular Weight448.60 g/mol
Exact Mass448.29
IUPAC NameN-cyclohexyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide
SMILESO=C(c1ccccc1)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1
InChIInChI=1S/C25H40N2O5/c28-18-21-23(30)24(31)22(29)17-26(21)15-9-1-2-10-16-27(20-13-7-4-8-14-20)25(32)19-11-5-3-6-12-19/h3,5-6,11-12,20-24,28-31H,1-2,4,7-10,13-18H2/t21-,22+,23-,24-/m1/s1
InChIKeyKNCUAOLJTIQUNS-UEQSERJNSA-N
XLogP1.78
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 51.78
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-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide?
The IUPAC name of N-cyclohexyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide (CID 71713635) is N-cyclohexyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide.
What is the SMILES notation for N-cyclohexyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide?
The canonical SMILES for N-cyclohexyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide is O=C(c1ccccc1)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide?
The InChIKey is KNCUAOLJTIQUNS-UEQSERJNSA-N. The full InChI is InChI=1S/C25H40N2O5/c28-18-21-23(30)24(31)22(29)17-26(21)15-9-1-2-10-16-27(20-13-7-4-8-14-20)25(32)19-11-5-3-6-12-19/h3,5-6,11-12,20-24,28-31H,1-2,4,7-10,13-18H2/t21-,22+,23-,24-/m1/s1.
What are the key properties of N-cyclohexyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide?
N-cyclohexyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide has a molecular weight of 448.60 g/mol, XLogP of 1.78, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]benzamide is sourced from PubChem (CID 71713635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).