N-(5,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-8-(6-piperidin-1-ylhexanoylamino)octanamide

C27H53N3O5 — CID 166830240

IUPACN-(5,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-8-(6-piperidin-1-ylhexanoylamino)octanamide
SMILESO=C(CCCCCN1CCCCC1)NCCCCCCCC(=O)N(CCO)CCCCC(O)CO
InChIInChI=1S/C27H53N3O5/c31-23-22-30(21-13-8-14-25(33)24-32)27(35)16-7-2-1-3-9-17-28-26(34)15-6-4-10-18-29-19-11-5-12-20-29/h25,31-33H,1-24H2,(H,28,34)
InChIKeyWFIQSPFXBVSQPF-UHFFFAOYSA-N
MW499.74 g/mol
LogP2.83
Rot. Bonds22

About N-(5,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-8-(6-piperidin-1-ylhexanoylamino)octanamide

N-(5,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-8-(6-piperidin-1-ylhexanoylamino)octanamide (PubChem CID 166830240) has the molecular formula C27H53N3O5 and a molecular weight of 499.74 g/mol. Its IUPAC name is N-(5,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-8-(6-piperidin-1-ylhexanoylamino)octanamide.

Molecular Properties

Compound NameN-(5,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-8-(6-piperidin-1-ylhexanoylamino)octanamide
PubChem CID166830240
Molecular FormulaC27H53N3O5
Molecular Weight499.74 g/mol
Exact Mass499.40
IUPAC NameN-(5,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-8-(6-piperidin-1-ylhexanoylamino)octanamide
SMILESO=C(CCCCCN1CCCCC1)NCCCCCCCC(=O)N(CCO)CCCCC(O)CO
InChIInChI=1S/C27H53N3O5/c31-23-22-30(21-13-8-14-25(33)24-32)27(35)16-7-2-1-3-9-17-28-26(34)15-6-4-10-18-29-19-11-5-12-20-29/h25,31-33H,1-24H2,(H,28,34)
InChIKeyWFIQSPFXBVSQPF-UHFFFAOYSA-N
XLogP2.83
TPSA113.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.74
LogP ≤ 52.83
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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Related Compounds

N-(5,6-dihydroxyhexyl)-8-[3-(2-piperidin-1-ylethoxy)propanoylamino]octanamide
CID 166830221
N-(5,6-dihydroxyhexyl)-8-[(4-methyl-6-piperidin-1-ylhexanoyl)amino]octanamide
CID 166830249
N',N'-dioctadecyl-N-pentylhexanediamide
CID 174301276
N-[2-(azepan-1-yl)ethyl]-4-hydroxybutanamide
CID 79193390
5-oxo-5-(3-piperidin-1-ylpropylamino)pentanoic acid
CID 43579827
2-[4-[6-[bis[2-[6-[6-[[(4S)-4-amino-4-carboxybutanoyl]-methylamino]hexanoylamino]hexanoylamino]ethyl]amino]-6-oxohexyl]-7,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 71602225
N-(2-methylpropyl)-6-piperidin-1-ylhexanamide
CID 57093766
N-(5-hydroxy-4-methylpentyl)-3-pyrrolidin-1-ylpropanamide
CID 113340869
3-chloro-N-(3-piperidin-1-ylpropyl)propanamide
CID 43346643
N-[2-(dodecylamino)-2-oxoethyl]-N-(2-hydroxyethyl)dodecanamide
CID 59053098
7-hydroxy-N-octadecyloctadecanamide
CID 57160535
N-[5-(azepan-1-yl)pentyl]-2-methylpropanamide
CID 110441883

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-8-(6-piperidin-1-ylhexanoylamino)octanamide?
The IUPAC name of N-(5,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-8-(6-piperidin-1-ylhexanoylamino)octanamide (CID 166830240) is N-(5,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-8-(6-piperidin-1-ylhexanoylamino)octanamide.
What is the SMILES notation for N-(5,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-8-(6-piperidin-1-ylhexanoylamino)octanamide?
The canonical SMILES for N-(5,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-8-(6-piperidin-1-ylhexanoylamino)octanamide is O=C(CCCCCN1CCCCC1)NCCCCCCCC(=O)N(CCO)CCCCC(O)CO.
What is the InChIKey of N-(5,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-8-(6-piperidin-1-ylhexanoylamino)octanamide?
The InChIKey is WFIQSPFXBVSQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N3O5/c31-23-22-30(21-13-8-14-25(33)24-32)27(35)16-7-2-1-3-9-17-28-26(34)15-6-4-10-18-29-19-11-5-12-20-29/h25,31-33H,1-24H2,(H,28,34).
What are the key properties of N-(5,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-8-(6-piperidin-1-ylhexanoylamino)octanamide?
N-(5,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-8-(6-piperidin-1-ylhexanoylamino)octanamide has a molecular weight of 499.74 g/mol, XLogP of 2.83, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dihydroxyhexyl)-N-(2-hydroxyethyl)-8-(6-piperidin-1-ylhexanoylamino)octanamide is sourced from PubChem (CID 166830240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).