butyl 3-[3-(3-butoxy-3-oxopropyl)imidazolidin-1-yl]propanoate

C17H32N2O4 — CID 139659009

IUPACbutyl 3-[3-(3-butoxy-3-oxopropyl)imidazolidin-1-yl]propanoate
SMILESCCCCOC(=O)CCN1CCN(CCC(=O)OCCCC)C1
InChIInChI=1S/C17H32N2O4/c1-3-5-13-22-16(20)7-9-18-11-12-19(15-18)10-8-17(21)23-14-6-4-2/h3-15H2,1-2H3
InChIKeyGWPPHPQNVFMNAP-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.03
Rot. Bonds12

About butyl 3-[3-(3-butoxy-3-oxopropyl)imidazolidin-1-yl]propanoate

butyl 3-[3-(3-butoxy-3-oxopropyl)imidazolidin-1-yl]propanoate (PubChem CID 139659009) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is butyl 3-[3-(3-butoxy-3-oxopropyl)imidazolidin-1-yl]propanoate.

Molecular Properties

Compound Namebutyl 3-[3-(3-butoxy-3-oxopropyl)imidazolidin-1-yl]propanoate
PubChem CID139659009
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Namebutyl 3-[3-(3-butoxy-3-oxopropyl)imidazolidin-1-yl]propanoate
SMILESCCCCOC(=O)CCN1CCN(CCC(=O)OCCCC)C1
InChIInChI=1S/C17H32N2O4/c1-3-5-13-22-16(20)7-9-18-11-12-19(15-18)10-8-17(21)23-14-6-4-2/h3-15H2,1-2H3
InChIKeyGWPPHPQNVFMNAP-UHFFFAOYSA-N
XLogP2.03
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 butyl 3-[3-(3-butoxy-3-oxopropyl)imidazolidin-1-yl]propanoate?
The IUPAC name of butyl 3-[3-(3-butoxy-3-oxopropyl)imidazolidin-1-yl]propanoate (CID 139659009) is butyl 3-[3-(3-butoxy-3-oxopropyl)imidazolidin-1-yl]propanoate.
What is the SMILES notation for butyl 3-[3-(3-butoxy-3-oxopropyl)imidazolidin-1-yl]propanoate?
The canonical SMILES for butyl 3-[3-(3-butoxy-3-oxopropyl)imidazolidin-1-yl]propanoate is CCCCOC(=O)CCN1CCN(CCC(=O)OCCCC)C1.
What is the InChIKey of butyl 3-[3-(3-butoxy-3-oxopropyl)imidazolidin-1-yl]propanoate?
The InChIKey is GWPPHPQNVFMNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-3-5-13-22-16(20)7-9-18-11-12-19(15-18)10-8-17(21)23-14-6-4-2/h3-15H2,1-2H3.
What are the key properties of butyl 3-[3-(3-butoxy-3-oxopropyl)imidazolidin-1-yl]propanoate?
butyl 3-[3-(3-butoxy-3-oxopropyl)imidazolidin-1-yl]propanoate has a molecular weight of 328.45 g/mol, XLogP of 2.03, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[3-(3-butoxy-3-oxopropyl)imidazolidin-1-yl]propanoate is sourced from PubChem (CID 139659009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).