2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate

C23H37NO3 — CID 56596243

IUPAC2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate
SMILESCCCC(=O)OCCNC(CC(C)C)C1(c2ccc(OCC)cc2)CCC1
InChIInChI=1S/C23H37NO3/c1-5-8-22(25)27-16-15-24-21(17-18(3)4)23(13-7-14-23)19-9-11-20(12-10-19)26-6-2/h9-12,18,21,24H,5-8,13-17H2,1-4H3
InChIKeyQQKGRPIGPUCZSD-UHFFFAOYSA-N
MW375.55 g/mol
LogP4.85
Rot. Bonds12

About 2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate

2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate (PubChem CID 56596243) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is 2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate.

Molecular Properties

Compound Name2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate
PubChem CID56596243
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Name2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate
SMILESCCCC(=O)OCCNC(CC(C)C)C1(c2ccc(OCC)cc2)CCC1
InChIInChI=1S/C23H37NO3/c1-5-8-22(25)27-16-15-24-21(17-18(3)4)23(13-7-14-23)19-9-11-20(12-10-19)26-6-2/h9-12,18,21,24H,5-8,13-17H2,1-4H3
InChIKeyQQKGRPIGPUCZSD-UHFFFAOYSA-N
XLogP4.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 54.85
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-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate?
The IUPAC name of 2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate (CID 56596243) is 2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate.
What is the SMILES notation for 2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate?
The canonical SMILES for 2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate is CCCC(=O)OCCNC(CC(C)C)C1(c2ccc(OCC)cc2)CCC1.
What is the InChIKey of 2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate?
The InChIKey is QQKGRPIGPUCZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO3/c1-5-8-22(25)27-16-15-24-21(17-18(3)4)23(13-7-14-23)19-9-11-20(12-10-19)26-6-2/h9-12,18,21,24H,5-8,13-17H2,1-4H3.
What are the key properties of 2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate?
2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate has a molecular weight of 375.55 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate is sourced from PubChem (CID 56596243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).