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

C21H32ClNO2 — CID 68870765

IUPACethyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate
SMILESCCOC(=O)C(CC)N(CCC(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C21H32ClNO2/c1-5-19(20(24)25-6-2)23(15-12-16(3)4)21(13-7-14-21)17-8-10-18(22)11-9-17/h8-11,16,19H,5-7,12-15H2,1-4H3
InChIKeyCDEPQULERBNKSJ-UHFFFAOYSA-N
MW365.95 g/mol
LogP5.41
Rot. Bonds9

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

ethyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate (PubChem CID 68870765) has the molecular formula C21H32ClNO2 and a molecular weight of 365.95 g/mol. Its IUPAC name is ethyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate
PubChem CID68870765
Molecular FormulaC21H32ClNO2
Molecular Weight365.95 g/mol
Exact Mass365.21
IUPAC Nameethyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate
SMILESCCOC(=O)C(CC)N(CCC(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C21H32ClNO2/c1-5-19(20(24)25-6-2)23(15-12-16(3)4)21(13-7-14-21)17-8-10-18(22)11-9-17/h8-11,16,19H,5-7,12-15H2,1-4H3
InChIKeyCDEPQULERBNKSJ-UHFFFAOYSA-N
XLogP5.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.95
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate?
The IUPAC name of ethyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate (CID 68870765) is ethyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate.
What is the SMILES notation for ethyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate?
The canonical SMILES for ethyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate is CCOC(=O)C(CC)N(CCC(C)C)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of ethyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate?
The InChIKey is CDEPQULERBNKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClNO2/c1-5-19(20(24)25-6-2)23(15-12-16(3)4)21(13-7-14-21)17-8-10-18(22)11-9-17/h8-11,16,19H,5-7,12-15H2,1-4H3.
What are the key properties of ethyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate?
ethyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate has a molecular weight of 365.95 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate is sourced from PubChem (CID 68870765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).