3-(7-phenyl-5,6-dihydronaphthalen-2-yl)propyl 2,3-diaminopropanoate

C22H26N2O2 — CID 155222266

IUPAC3-(7-phenyl-5,6-dihydronaphthalen-2-yl)propyl 2,3-diaminopropanoate
SMILESNCC(N)C(=O)OCCCc1ccc2c(c1)C=C(c1ccccc1)CC2
InChIInChI=1S/C22H26N2O2/c23-15-21(24)22(25)26-12-4-5-16-8-9-18-10-11-19(14-20(18)13-16)17-6-2-1-3-7-17/h1-3,6-9,13-14,21H,4-5,10-12,15,23-24H2
InChIKeyWDQPFFSKIUPVGR-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.94
Rot. Bonds7

About 3-(7-phenyl-5,6-dihydronaphthalen-2-yl)propyl 2,3-diaminopropanoate

3-(7-phenyl-5,6-dihydronaphthalen-2-yl)propyl 2,3-diaminopropanoate (PubChem CID 155222266) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-(7-phenyl-5,6-dihydronaphthalen-2-yl)propyl 2,3-diaminopropanoate.

Molecular Properties

Compound Name3-(7-phenyl-5,6-dihydronaphthalen-2-yl)propyl 2,3-diaminopropanoate
PubChem CID155222266
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name3-(7-phenyl-5,6-dihydronaphthalen-2-yl)propyl 2,3-diaminopropanoate
SMILESNCC(N)C(=O)OCCCc1ccc2c(c1)C=C(c1ccccc1)CC2
InChIInChI=1S/C22H26N2O2/c23-15-21(24)22(25)26-12-4-5-16-8-9-18-10-11-19(14-20(18)13-16)17-6-2-1-3-7-17/h1-3,6-9,13-14,21H,4-5,10-12,15,23-24H2
InChIKeyWDQPFFSKIUPVGR-UHFFFAOYSA-N
XLogP2.94
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-(7-phenyl-5,6-dihydronaphthalen-2-yl)pentyl 2,3-diaminopropanoate
CID 155222274
3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate
CID 155222302
6-(7-phenyl-5,6-dihydronaphthalen-2-yl)hexyl 2,2,3,5,5-pentamethylhexanoate
CID 155712315
3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propyl 2,3-diaminopropanoate
CID 155221970
2-[2-[2-[(7-phenyl-5,6-dihydronaphthalen-1-yl)oxy]ethylsulfonyl]ethoxy]ethyl 2,3-diaminopropanoate
CID 155222284
6-[[7-[2-ethyl-4-(trifluoromethoxy)phenyl]-5,6-dihydronaphthalen-2-yl]oxy]hexyl 2,3-diaminopropanoate
CID 155222062
benzyl 2,3-diaminopropanoate
CID 19891176
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate
CID 58389492
3-phenylpropyl 3-amino-2-methoxypropanoate
CID 114144556
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436
3-phenylpropyl (2R)-2-amino-5-oxo-5-piperidin-1-ylpentanoate
CID 91148922

Frequently Asked Questions

What is the IUPAC name of 3-(7-phenyl-5,6-dihydronaphthalen-2-yl)propyl 2,3-diaminopropanoate?
The IUPAC name of 3-(7-phenyl-5,6-dihydronaphthalen-2-yl)propyl 2,3-diaminopropanoate (CID 155222266) is 3-(7-phenyl-5,6-dihydronaphthalen-2-yl)propyl 2,3-diaminopropanoate.
What is the SMILES notation for 3-(7-phenyl-5,6-dihydronaphthalen-2-yl)propyl 2,3-diaminopropanoate?
The canonical SMILES for 3-(7-phenyl-5,6-dihydronaphthalen-2-yl)propyl 2,3-diaminopropanoate is NCC(N)C(=O)OCCCc1ccc2c(c1)C=C(c1ccccc1)CC2.
What is the InChIKey of 3-(7-phenyl-5,6-dihydronaphthalen-2-yl)propyl 2,3-diaminopropanoate?
The InChIKey is WDQPFFSKIUPVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c23-15-21(24)22(25)26-12-4-5-16-8-9-18-10-11-19(14-20(18)13-16)17-6-2-1-3-7-17/h1-3,6-9,13-14,21H,4-5,10-12,15,23-24H2.
What are the key properties of 3-(7-phenyl-5,6-dihydronaphthalen-2-yl)propyl 2,3-diaminopropanoate?
3-(7-phenyl-5,6-dihydronaphthalen-2-yl)propyl 2,3-diaminopropanoate has a molecular weight of 350.46 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-phenyl-5,6-dihydronaphthalen-2-yl)propyl 2,3-diaminopropanoate is sourced from PubChem (CID 155222266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).