[2-(cyclopentylamino)-2-oxoethyl] 4-butoxybenzoate

C18H25NO4 — CID 2434464

IUPAC[2-(cyclopentylamino)-2-oxoethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1
InChIInChI=1S/C18H25NO4/c1-2-3-12-22-16-10-8-14(9-11-16)18(21)23-13-17(20)19-15-6-4-5-7-15/h8-11,15H,2-7,12-13H2,1H3,(H,19,20)
InChIKeyVHOQPRKYKGCREX-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.08
Rot. Bonds8

About [2-(cyclopentylamino)-2-oxoethyl] 4-butoxybenzoate

[2-(cyclopentylamino)-2-oxoethyl] 4-butoxybenzoate (PubChem CID 2434464) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] 4-butoxybenzoate
PubChem CID2434464
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1
InChIInChI=1S/C18H25NO4/c1-2-3-12-22-16-10-8-14(9-11-16)18(21)23-13-17(20)19-15-6-4-5-7-15/h8-11,15H,2-7,12-13H2,1H3,(H,19,20)
InChIKeyVHOQPRKYKGCREX-UHFFFAOYSA-N
XLogP3.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 4-butoxybenzoate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 4-butoxybenzoate (CID 2434464) is [2-(cyclopentylamino)-2-oxoethyl] 4-butoxybenzoate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] 4-butoxybenzoate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)NC2CCCC2)cc1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] 4-butoxybenzoate?
The InChIKey is VHOQPRKYKGCREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-2-3-12-22-16-10-8-14(9-11-16)18(21)23-13-17(20)19-15-6-4-5-7-15/h8-11,15H,2-7,12-13H2,1H3,(H,19,20).
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] 4-butoxybenzoate?
[2-(cyclopentylamino)-2-oxoethyl] 4-butoxybenzoate has a molecular weight of 319.40 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] 4-butoxybenzoate is sourced from PubChem (CID 2434464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).