N-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide

C27H45NO3 — CID 42625284

IUPACN-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide
SMILESCCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NCC2CC2)c1
InChIInChI=1S/C27H45NO3/c1-4-5-6-11-16-27(2,3)23-18-24(29)20-25(19-23)31-17-12-9-7-8-10-13-26(30)28-21-22-14-15-22/h18-20,22,29H,4-17,21H2,1-3H3,(H,28,30)
InChIKeyNKPLGBDGCIRYGY-UHFFFAOYSA-N
MW431.66 g/mol
LogP6.89
Rot. Bonds17

About N-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide

N-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide (PubChem CID 42625284) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide
PubChem CID42625284
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC NameN-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide
SMILESCCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NCC2CC2)c1
InChIInChI=1S/C27H45NO3/c1-4-5-6-11-16-27(2,3)23-18-24(29)20-25(19-23)31-17-12-9-7-8-10-13-26(30)28-21-22-14-15-22/h18-20,22,29H,4-17,21H2,1-3H3,(H,28,30)
InChIKeyNKPLGBDGCIRYGY-UHFFFAOYSA-N
XLogP6.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide with MolForge

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Related Compounds

N-(2-hydroxyethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide
CID 42626166
2-[8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octoxy]propane-1,3-diol
CID 56925871
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate
CID 56925537
N-cyclopropyl-16-(3-hydroxy-5-pentylphenoxy)hexadecanamide
CID 11605290
N-cyclopropyl-11-(3-hydroxy-5-pentylphenoxy)undecanamide
CID 11654304
N-[(4-chlorocyclohexyl)methyl]octanamide
CID 106133761
5-(2-methylheptan-2-yl)benzene-1,3-diol
CID 12713057
N-(piperidin-4-ylmethyl)heptanamide
CID 115736684
cyclopropanamine;11-(3-hydroxy-5-pentylphenoxy)undecanoic acid
CID 69037430
undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate
CID 70465048
(3-hydroxy-5-octoxyphenyl)-(oxiran-2-yl)methanone
CID 89086523
N-[(3-chlorocyclopentyl)methyl]decanamide
CID 106126403

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide?
The IUPAC name of N-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide (CID 42625284) is N-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide.
What is the SMILES notation for N-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide?
The canonical SMILES for N-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide is CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NCC2CC2)c1.
What is the InChIKey of N-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide?
The InChIKey is NKPLGBDGCIRYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO3/c1-4-5-6-11-16-27(2,3)23-18-24(29)20-25(19-23)31-17-12-9-7-8-10-13-26(30)28-21-22-14-15-22/h18-20,22,29H,4-17,21H2,1-3H3,(H,28,30).
What are the key properties of N-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide?
N-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide has a molecular weight of 431.66 g/mol, XLogP of 6.89, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanamide is sourced from PubChem (CID 42625284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).