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

C21H32ClNO2 — CID 56596094

IUPAC2-[[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate
SMILESCC(C)CC(NCCOC(=O)C(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C21H32ClNO2/c1-15(2)14-19(23-12-13-25-20(24)16(3)4)21(10-5-11-21)17-6-8-18(22)9-7-17/h6-9,15-16,19,23H,5,10-14H2,1-4H3
InChIKeyRZRYHCGRLJQPDS-UHFFFAOYSA-N
MW365.95 g/mol
LogP4.97
Rot. Bonds9

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

2-[[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate (PubChem CID 56596094) has the molecular formula C21H32ClNO2 and a molecular weight of 365.95 g/mol. Its IUPAC name is 2-[[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate
PubChem CID56596094
Molecular FormulaC21H32ClNO2
Molecular Weight365.95 g/mol
Exact Mass365.21
IUPAC Name2-[[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate
SMILESCC(C)CC(NCCOC(=O)C(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C21H32ClNO2/c1-15(2)14-19(23-12-13-25-20(24)16(3)4)21(10-5-11-21)17-6-8-18(22)9-7-17/h6-9,15-16,19,23H,5,10-14H2,1-4H3
InChIKeyRZRYHCGRLJQPDS-UHFFFAOYSA-N
XLogP4.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.95
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate?
The IUPAC name of 2-[[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate (CID 56596094) is 2-[[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate is CC(C)CC(NCCOC(=O)C(C)C)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 2-[[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate?
The InChIKey is RZRYHCGRLJQPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClNO2/c1-15(2)14-19(23-12-13-25-20(24)16(3)4)21(10-5-11-21)17-6-8-18(22)9-7-17/h6-9,15-16,19,23H,5,10-14H2,1-4H3.
What are the key properties of 2-[[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate?
2-[[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate has a molecular weight of 365.95 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate is sourced from PubChem (CID 56596094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).