[2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate

C18H25NO3 — CID 2431635

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC2CCCCCC2)c(C)c1
InChIInChI=1S/C18H25NO3/c1-13-9-10-16(14(2)11-13)18(21)22-12-17(20)19-15-7-5-3-4-6-8-15/h9-11,15H,3-8,12H2,1-2H3,(H,19,20)
InChIKeyZWJVGJUQFLVPNS-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.30
Rot. Bonds4

About [2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate

[2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate (PubChem CID 2431635) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate
PubChem CID2431635
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC2CCCCCC2)c(C)c1
InChIInChI=1S/C18H25NO3/c1-13-9-10-16(14(2)11-13)18(21)22-12-17(20)19-15-7-5-3-4-6-8-15/h9-11,15H,3-8,12H2,1-2H3,(H,19,20)
InChIKeyZWJVGJUQFLVPNS-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate (CID 2431635) is [2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)NC2CCCCCC2)c(C)c1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate?
The InChIKey is ZWJVGJUQFLVPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13-9-10-16(14(2)11-13)18(21)22-12-17(20)19-15-7-5-3-4-6-8-15/h9-11,15H,3-8,12H2,1-2H3,(H,19,20).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate?
[2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate has a molecular weight of 303.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 2,4-dimethylbenzoate is sourced from PubChem (CID 2431635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).