methyl 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanoylamino]benzoate

C21H23NO4 — CID 133163126

IUPACmethyl 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)Oc2cccc3c2CCCC3)cc1
InChIInChI=1S/C21H23NO4/c1-14(26-19-9-5-7-15-6-3-4-8-18(15)19)20(23)22-17-12-10-16(11-13-17)21(24)25-2/h5,7,9-14H,3-4,6,8H2,1-2H3,(H,22,23)
InChIKeyIDLKZHNQHUIQFJ-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.76
Rot. Bonds5

About methyl 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanoylamino]benzoate

methyl 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanoylamino]benzoate (PubChem CID 133163126) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanoylamino]benzoate
PubChem CID133163126
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)Oc2cccc3c2CCCC3)cc1
InChIInChI=1S/C21H23NO4/c1-14(26-19-9-5-7-15-6-3-4-8-18(15)19)20(23)22-17-12-10-16(11-13-17)21(24)25-2/h5,7,9-14H,3-4,6,8H2,1-2H3,(H,22,23)
InChIKeyIDLKZHNQHUIQFJ-UHFFFAOYSA-N
XLogP3.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanoyl]amino]benzoate
CID 100682861
(2R)-N-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100734384
N-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133161578
(2R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100711289
N-(3-chlorophenyl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133162928
(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100517901
methyl 4-[[(2S)-2-(2-methoxyphenoxy)propanoyl]amino]benzoate
CID 886076
(2R)-N-(2-ethyl-6-methylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100682201
N-(4-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133251824
N-prop-2-enyl-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133184465
(2R)-N-prop-2-enyl-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100756989
N-(2-benzoylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133200022

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanoylamino]benzoate?
The IUPAC name of methyl 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanoylamino]benzoate (CID 133163126) is methyl 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)C(C)Oc2cccc3c2CCCC3)cc1.
What is the InChIKey of methyl 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanoylamino]benzoate?
The InChIKey is IDLKZHNQHUIQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14(26-19-9-5-7-15-6-3-4-8-18(15)19)20(23)22-17-12-10-16(11-13-17)21(24)25-2/h5,7,9-14H,3-4,6,8H2,1-2H3,(H,22,23).
What are the key properties of methyl 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanoylamino]benzoate?
methyl 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanoylamino]benzoate has a molecular weight of 353.42 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanoylamino]benzoate is sourced from PubChem (CID 133163126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).