5-[[2-(2,4-dimethylphenyl)-3H-inden-4-yl]oxy]pentyl 2,3-diamino-2-methylpropanoate

C26H34N2O3 — CID 155221881

IUPAC5-[[2-(2,4-dimethylphenyl)-3H-inden-4-yl]oxy]pentyl 2,3-diamino-2-methylpropanoate
SMILESCc1ccc(C2=Cc3cccc(OCCCCCOC(=O)C(C)(N)CN)c3C2)c(C)c1
InChIInChI=1S/C26H34N2O3/c1-18-10-11-22(19(2)14-18)21-15-20-8-7-9-24(23(20)16-21)30-12-5-4-6-13-31-25(29)26(3,28)17-27/h7-11,14-15H,4-6,12-13,16-17,27-28H2,1-3H3
InChIKeyXNJFTOYZUWIGCB-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.17
Rot. Bonds10

About 5-[[2-(2,4-dimethylphenyl)-3H-inden-4-yl]oxy]pentyl 2,3-diamino-2-methylpropanoate

5-[[2-(2,4-dimethylphenyl)-3H-inden-4-yl]oxy]pentyl 2,3-diamino-2-methylpropanoate (PubChem CID 155221881) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 5-[[2-(2,4-dimethylphenyl)-3H-inden-4-yl]oxy]pentyl 2,3-diamino-2-methylpropanoate.

Molecular Properties

Compound Name5-[[2-(2,4-dimethylphenyl)-3H-inden-4-yl]oxy]pentyl 2,3-diamino-2-methylpropanoate
PubChem CID155221881
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name5-[[2-(2,4-dimethylphenyl)-3H-inden-4-yl]oxy]pentyl 2,3-diamino-2-methylpropanoate
SMILESCc1ccc(C2=Cc3cccc(OCCCCCOC(=O)C(C)(N)CN)c3C2)c(C)c1
InChIInChI=1S/C26H34N2O3/c1-18-10-11-22(19(2)14-18)21-15-20-8-7-9-24(23(20)16-21)30-12-5-4-6-13-31-25(29)26(3,28)17-27/h7-11,14-15H,4-6,12-13,16-17,27-28H2,1-3H3
InChIKeyXNJFTOYZUWIGCB-UHFFFAOYSA-N
XLogP4.17
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-1-yl)oxy]hexyl 2,3-diamino-2-methylpropanoate
CID 155222045
6-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-4-yl)oxy]hexyl 2,3-diamino-2-methylpropanoate
CID 155222276
methyl 2,2-dimethyl-8-[2-(4-methylphenyl)phenoxy]octanoate
CID 59138116
3-[2-[4-(2,4-dimethylphenyl)-6-[2-(3-hydroxypropoxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propan-1-ol
CID 57208879
3-(2,4-dimethylphenoxy)-N-(1-hydroxy-2-methylbutan-2-yl)propanamide
CID 64556599
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
ethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate
CID 159899661
3-[4-(2,4-dimethylphenoxy)butoxy]-2-methylaniline
CID 82097265
hydroxymethyl 4-(2,4-dimethylphenyl)benzoate
CID 59346362
4-(2,4-dimethylphenyl)-3-methylbenzoic acid
CID 53225261
N-[(6-amino-2-pyridinyl)sulfonyl]-7-[5-methyl-2-[1-(trifluoromethyl)cyclopropyl]phenoxy]heptanamide
CID 166963632
11-[2-[4,6-bis(2,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,3,5-triazin-4-yl]phenoxy]undecyl prop-2-enoate
CID 67570988

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,4-dimethylphenyl)-3H-inden-4-yl]oxy]pentyl 2,3-diamino-2-methylpropanoate?
The IUPAC name of 5-[[2-(2,4-dimethylphenyl)-3H-inden-4-yl]oxy]pentyl 2,3-diamino-2-methylpropanoate (CID 155221881) is 5-[[2-(2,4-dimethylphenyl)-3H-inden-4-yl]oxy]pentyl 2,3-diamino-2-methylpropanoate.
What is the SMILES notation for 5-[[2-(2,4-dimethylphenyl)-3H-inden-4-yl]oxy]pentyl 2,3-diamino-2-methylpropanoate?
The canonical SMILES for 5-[[2-(2,4-dimethylphenyl)-3H-inden-4-yl]oxy]pentyl 2,3-diamino-2-methylpropanoate is Cc1ccc(C2=Cc3cccc(OCCCCCOC(=O)C(C)(N)CN)c3C2)c(C)c1.
What is the InChIKey of 5-[[2-(2,4-dimethylphenyl)-3H-inden-4-yl]oxy]pentyl 2,3-diamino-2-methylpropanoate?
The InChIKey is XNJFTOYZUWIGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-18-10-11-22(19(2)14-18)21-15-20-8-7-9-24(23(20)16-21)30-12-5-4-6-13-31-25(29)26(3,28)17-27/h7-11,14-15H,4-6,12-13,16-17,27-28H2,1-3H3.
What are the key properties of 5-[[2-(2,4-dimethylphenyl)-3H-inden-4-yl]oxy]pentyl 2,3-diamino-2-methylpropanoate?
5-[[2-(2,4-dimethylphenyl)-3H-inden-4-yl]oxy]pentyl 2,3-diamino-2-methylpropanoate has a molecular weight of 422.57 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,4-dimethylphenyl)-3H-inden-4-yl]oxy]pentyl 2,3-diamino-2-methylpropanoate is sourced from PubChem (CID 155221881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).