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

C20H30ClNO2 — CID 66824604

IUPAC2-[[4-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate
SMILESCCC(=O)OCCNCCC(C)CC1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C20H30ClNO2/c1-3-19(23)24-14-13-22-12-9-16(2)15-20(10-4-11-20)17-5-7-18(21)8-6-17/h5-8,16,22H,3-4,9-15H2,1-2H3
InChIKeyKPNORJFDLTWVBW-UHFFFAOYSA-N
MW351.92 g/mol
LogP4.72
Rot. Bonds10

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

2-[[4-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate (PubChem CID 66824604) has the molecular formula C20H30ClNO2 and a molecular weight of 351.92 g/mol. Its IUPAC name is 2-[[4-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate.

Molecular Properties

Compound Name2-[[4-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate
PubChem CID66824604
Molecular FormulaC20H30ClNO2
Molecular Weight351.92 g/mol
Exact Mass351.20
IUPAC Name2-[[4-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate
SMILESCCC(=O)OCCNCCC(C)CC1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C20H30ClNO2/c1-3-19(23)24-14-13-22-12-9-16(2)15-20(10-4-11-20)17-5-7-18(21)8-6-17/h5-8,16,22H,3-4,9-15H2,1-2H3
InChIKeyKPNORJFDLTWVBW-UHFFFAOYSA-N
XLogP4.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.92
LogP ≤ 54.72
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-[[4-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate?
The IUPAC name of 2-[[4-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate (CID 66824604) is 2-[[4-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate.
What is the SMILES notation for 2-[[4-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate?
The canonical SMILES for 2-[[4-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate is CCC(=O)OCCNCCC(C)CC1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 2-[[4-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate?
The InChIKey is KPNORJFDLTWVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClNO2/c1-3-19(23)24-14-13-22-12-9-16(2)15-20(10-4-11-20)17-5-7-18(21)8-6-17/h5-8,16,22H,3-4,9-15H2,1-2H3.
What are the key properties of 2-[[4-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate?
2-[[4-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate has a molecular weight of 351.92 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate is sourced from PubChem (CID 66824604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).