2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide

C28H40N2O4 — CID 4945104

IUPAC2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide
SMILESCc1ccc(C)c(OC(C)C(=O)NCCCCCCNC(=O)C(C)Oc2cc(C)ccc2C)c1
InChIInChI=1S/C28H40N2O4/c1-19-11-13-21(3)25(17-19)33-23(5)27(31)29-15-9-7-8-10-16-30-28(32)24(6)34-26-18-20(2)12-14-22(26)4/h11-14,17-18,23-24H,7-10,15-16H2,1-6H3,(H,29,31)(H,30,32)
InChIKeyAVHNPAQVTXZQTR-UHFFFAOYSA-N
MW468.64 g/mol
LogP4.95
Rot. Bonds13

About 2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide

2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide (PubChem CID 4945104) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide
PubChem CID4945104
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Name2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide
SMILESCc1ccc(C)c(OC(C)C(=O)NCCCCCCNC(=O)C(C)Oc2cc(C)ccc2C)c1
InChIInChI=1S/C28H40N2O4/c1-19-11-13-21(3)25(17-19)33-23(5)27(31)29-15-9-7-8-10-16-30-28(32)24(6)34-26-18-20(2)12-14-22(26)4/h11-14,17-18,23-24H,7-10,15-16H2,1-6H3,(H,29,31)(H,30,32)
InChIKeyAVHNPAQVTXZQTR-UHFFFAOYSA-N
XLogP4.95
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.95
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

(2S)-2-(2,5-dimethylphenoxy)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 95706385
2-(2,5-dimethylphenoxy)-N-[3-(4-propan-2-yloxyphenyl)propyl]propanamide
CID 132655449
2-(2,5-dimethylphenoxy)-N-[(3-methylphenyl)methyl]propanamide
CID 53282908
4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 61379609
2-(2,5-dimethylphenoxy)-N-[4-[2-(2,5-dimethylphenoxy)propanoylamino]phenyl]propanamide
CID 4945097
N-[2-(2,5-dimethylphenoxy)ethyl]-2-(2-methylphenoxy)propanamide
CID 133166083
N-(4-acetamidophenyl)-2-(2,5-dimethylphenoxy)propanamide
CID 4944630
2-(2,5-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 4944710
2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-(3-methoxypropyl)propanamide
CID 63650006
(2R)-2-(2,5-dimethylphenoxy)-N-phenylpropanamide
CID 7379538
2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide
CID 78888648
2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide
CID 63367218

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide?
The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide (CID 4945104) is 2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide is Cc1ccc(C)c(OC(C)C(=O)NCCCCCCNC(=O)C(C)Oc2cc(C)ccc2C)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide?
The InChIKey is AVHNPAQVTXZQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-19-11-13-21(3)25(17-19)33-23(5)27(31)29-15-9-7-8-10-16-30-28(32)24(6)34-26-18-20(2)12-14-22(26)4/h11-14,17-18,23-24H,7-10,15-16H2,1-6H3,(H,29,31)(H,30,32).
What are the key properties of 2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide?
2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide has a molecular weight of 468.64 g/mol, XLogP of 4.95, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide is sourced from PubChem (CID 4945104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).