3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate

C22H26N2O3 — CID 155222302

IUPAC3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate
SMILESNCC(N)C(=O)OCCCOc1ccc2c(c1)CCC(c1ccccc1)=C2
InChIInChI=1S/C22H26N2O3/c23-15-21(24)22(25)27-12-4-11-26-20-10-9-18-13-17(7-8-19(18)14-20)16-5-2-1-3-6-16/h1-3,5-6,9-10,13-14,21H,4,7-8,11-12,15,23-24H2
InChIKeyIAXTVBURJIZMCG-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.77
Rot. Bonds8

About 3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate

3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate (PubChem CID 155222302) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate.

Molecular Properties

Compound Name3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate
PubChem CID155222302
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate
SMILESNCC(N)C(=O)OCCCOc1ccc2c(c1)CCC(c1ccccc1)=C2
InChIInChI=1S/C22H26N2O3/c23-15-21(24)22(25)27-12-4-11-26-20-10-9-18-13-17(7-8-19(18)14-20)16-5-2-1-3-6-16/h1-3,5-6,9-10,13-14,21H,4,7-8,11-12,15,23-24H2
InChIKeyIAXTVBURJIZMCG-UHFFFAOYSA-N
XLogP2.77
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.77
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

3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate
CID 155221970
3-(7-phenyl-5,6-dihydronaphthalen-2-yl)propyl 2,3-diaminopropanoate
CID 155222266
5-(7-phenyl-5,6-dihydronaphthalen-2-yl)pentyl 2,3-diaminopropanoate
CID 155222274
3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propan-1-ol
CID 155222322
4-[(2-phenyl-3H-inden-5-yl)oxy]butyl prop-2-enoate
CID 155221904
(6-phenyl-7,8-dihydronaphthalen-2-yl) prop-2-enoate
CID 155221961
6-[[7-[2-ethyl-4-(trifluoromethoxy)phenyl]-5,6-dihydronaphthalen-2-yl]oxy]hexyl 2,3-diaminopropanoate
CID 155222062
2-[2-[2-[(7-phenyl-5,6-dihydronaphthalen-1-yl)oxy]ethylsulfonyl]ethoxy]ethyl 2,3-diaminopropanoate
CID 155222284
7-[(2-methylpropan-2-yl)oxy]-3-phenyl-1,2-dihydronaphthalene
CID 150184900
5-[6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]pentanoic acid
CID 58439105
1-[(6-butoxy-3,4-dihydronaphthalen-2-yl)methyl]-1-hydroxyurea
CID 19788833
1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434450

Frequently Asked Questions

What is the IUPAC name of 3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate?
The IUPAC name of 3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate (CID 155222302) is 3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate.
What is the SMILES notation for 3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate?
The canonical SMILES for 3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate is NCC(N)C(=O)OCCCOc1ccc2c(c1)CCC(c1ccccc1)=C2.
What is the InChIKey of 3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate?
The InChIKey is IAXTVBURJIZMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c23-15-21(24)22(25)27-12-4-11-26-20-10-9-18-13-17(7-8-19(18)14-20)16-5-2-1-3-6-16/h1-3,5-6,9-10,13-14,21H,4,7-8,11-12,15,23-24H2.
What are the key properties of 3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate?
3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate has a molecular weight of 366.46 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate is sourced from PubChem (CID 155222302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).