2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide

C28H40N2O4 — CID 3440313

IUPAC2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide
SMILESCCC(Oc1ccccc1)C(=O)NCCCCCCCCNC(=O)C(CC)Oc1ccccc1
InChIInChI=1S/C28H40N2O4/c1-3-25(33-23-17-11-9-12-18-23)27(31)29-21-15-7-5-6-8-16-22-30-28(32)26(4-2)34-24-19-13-10-14-20-24/h9-14,17-20,25-26H,3-8,15-16,21-22H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyOYAIAHNBARPPST-UHFFFAOYSA-N
MW468.64 g/mol
LogP5.27
Rot. Bonds17

About 2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide

2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide (PubChem CID 3440313) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is 2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide.

Molecular Properties

Compound Name2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide
PubChem CID3440313
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Name2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide
SMILESCCC(Oc1ccccc1)C(=O)NCCCCCCCCNC(=O)C(CC)Oc1ccccc1
InChIInChI=1S/C28H40N2O4/c1-3-25(33-23-17-11-9-12-18-23)27(31)29-21-15-7-5-6-8-16-22-30-28(32)26(4-2)34-24-19-13-10-14-20-24/h9-14,17-20,25-26H,3-8,15-16,21-22H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyOYAIAHNBARPPST-UHFFFAOYSA-N
XLogP5.27
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-phenoxy-N-[4-[[(2S)-2-phenoxybutanoyl]amino]butyl]butanamide
CID 7449151
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308794
(2S)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308795
(2R)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308793
2-(4-phenylphenoxy)-N-[8-[2-(4-phenylphenoxy)butanoylamino]octyl]butanamide
CID 17233430
4-(2-phenoxybutanoylamino)butanoic acid
CID 43091993
N-(3-butoxypropyl)-2-phenoxybutanamide
CID 4557068
N-(2-methoxyethyl)-2-phenoxybutanamide
CID 2932914
N-[2-(2-hydroxyethoxy)ethyl]-2-phenoxybutanamide
CID 60654444
N-[(2R)-2-hydroxypropyl]-2-phenoxybutanamide
CID 83031492
methyl 2-(2-phenoxybutanoylamino)acetate
CID 4239659
6-[2-(3-methylphenoxy)butanoylamino]hexanoic acid
CID 119352114

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide?
The IUPAC name of 2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide (CID 3440313) is 2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide.
What is the SMILES notation for 2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide?
The canonical SMILES for 2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide is CCC(Oc1ccccc1)C(=O)NCCCCCCCCNC(=O)C(CC)Oc1ccccc1.
What is the InChIKey of 2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide?
The InChIKey is OYAIAHNBARPPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-3-25(33-23-17-11-9-12-18-23)27(31)29-21-15-7-5-6-8-16-22-30-28(32)26(4-2)34-24-19-13-10-14-20-24/h9-14,17-20,25-26H,3-8,15-16,21-22H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide?
2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide has a molecular weight of 468.64 g/mol, XLogP of 5.27, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide is sourced from PubChem (CID 3440313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).