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

C23H36ClNO2 — CID 68871218

IUPAC2-methylpropyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate
SMILESCCC(C(=O)OCC(C)C)N(CCC(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C23H36ClNO2/c1-6-21(22(26)27-16-18(4)5)25(15-12-17(2)3)23(13-7-14-23)19-8-10-20(24)11-9-19/h8-11,17-18,21H,6-7,12-16H2,1-5H3
InChIKeyRFYDUCGQLDIEMG-UHFFFAOYSA-N
MW394.00 g/mol
LogP6.05
Rot. Bonds10

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

2-methylpropyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate (PubChem CID 68871218) has the molecular formula C23H36ClNO2 and a molecular weight of 394.00 g/mol. Its IUPAC name is 2-methylpropyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate
PubChem CID68871218
Molecular FormulaC23H36ClNO2
Molecular Weight394.00 g/mol
Exact Mass393.24
IUPAC Name2-methylpropyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate
SMILESCCC(C(=O)OCC(C)C)N(CCC(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C23H36ClNO2/c1-6-21(22(26)27-16-18(4)5)25(15-12-17(2)3)23(13-7-14-23)19-8-10-20(24)11-9-19/h8-11,17-18,21H,6-7,12-16H2,1-5H3
InChIKeyRFYDUCGQLDIEMG-UHFFFAOYSA-N
XLogP6.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.00
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate?
The IUPAC name of 2-methylpropyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate (CID 68871218) is 2-methylpropyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate.
What is the SMILES notation for 2-methylpropyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate?
The canonical SMILES for 2-methylpropyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate is CCC(C(=O)OCC(C)C)N(CCC(C)C)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 2-methylpropyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate?
The InChIKey is RFYDUCGQLDIEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36ClNO2/c1-6-21(22(26)27-16-18(4)5)25(15-12-17(2)3)23(13-7-14-23)19-8-10-20(24)11-9-19/h8-11,17-18,21H,6-7,12-16H2,1-5H3.
What are the key properties of 2-methylpropyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate?
2-methylpropyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate has a molecular weight of 394.00 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[1-(4-chlorophenyl)cyclobutyl]-(3-methylbutyl)amino]butanoate is sourced from PubChem (CID 68871218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).