phenyl 4-[(7-acetamido-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexanoate

C24H30N2O3 — CID 54289258

IUPACphenyl 4-[(7-acetamido-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexanoate
SMILESCCC(CCC(=O)Oc1ccccc1)NC1CCc2ccc(NC(C)=O)cc2C1
InChIInChI=1S/C24H30N2O3/c1-3-20(13-14-24(28)29-23-7-5-4-6-8-23)26-22-12-10-18-9-11-21(25-17(2)27)15-19(18)16-22/h4-9,11,15,20,22,26H,3,10,12-14,16H2,1-2H3,(H,25,27)
InChIKeyRWIOFVYQVZAMKC-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.26
Rot. Bonds8

About phenyl 4-[(7-acetamido-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexanoate

phenyl 4-[(7-acetamido-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexanoate (PubChem CID 54289258) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is phenyl 4-[(7-acetamido-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexanoate.

Molecular Properties

Compound Namephenyl 4-[(7-acetamido-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexanoate
PubChem CID54289258
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Namephenyl 4-[(7-acetamido-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexanoate
SMILESCCC(CCC(=O)Oc1ccccc1)NC1CCc2ccc(NC(C)=O)cc2C1
InChIInChI=1S/C24H30N2O3/c1-3-20(13-14-24(28)29-23-7-5-4-6-8-23)26-22-12-10-18-9-11-21(25-17(2)27)15-19(18)16-22/h4-9,11,15,20,22,26H,3,10,12-14,16H2,1-2H3,(H,25,27)
InChIKeyRWIOFVYQVZAMKC-UHFFFAOYSA-N
XLogP4.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-[(7-acetamido-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexanoate?
The IUPAC name of phenyl 4-[(7-acetamido-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexanoate (CID 54289258) is phenyl 4-[(7-acetamido-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexanoate.
What is the SMILES notation for phenyl 4-[(7-acetamido-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexanoate?
The canonical SMILES for phenyl 4-[(7-acetamido-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexanoate is CCC(CCC(=O)Oc1ccccc1)NC1CCc2ccc(NC(C)=O)cc2C1.
What is the InChIKey of phenyl 4-[(7-acetamido-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexanoate?
The InChIKey is RWIOFVYQVZAMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-3-20(13-14-24(28)29-23-7-5-4-6-8-23)26-22-12-10-18-9-11-21(25-17(2)27)15-19(18)16-22/h4-9,11,15,20,22,26H,3,10,12-14,16H2,1-2H3,(H,25,27).
What are the key properties of phenyl 4-[(7-acetamido-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexanoate?
phenyl 4-[(7-acetamido-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexanoate has a molecular weight of 394.52 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[(7-acetamido-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexanoate is sourced from PubChem (CID 54289258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).