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

C20H29Cl2NO2 — CID 56596193

IUPAC2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate
SMILESCCC(=O)OCCNC(CC(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C20H29Cl2NO2/c1-4-19(24)25-11-10-23-18(12-14(2)3)20(8-5-9-20)15-6-7-16(21)17(22)13-15/h6-7,13-14,18,23H,4-5,8-12H2,1-3H3
InChIKeyXCAMEKYVLTTXGP-UHFFFAOYSA-N
MW386.36 g/mol
LogP5.37
Rot. Bonds9

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

2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate (PubChem CID 56596193) has the molecular formula C20H29Cl2NO2 and a molecular weight of 386.36 g/mol. Its IUPAC name is 2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate.

Molecular Properties

Compound Name2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate
PubChem CID56596193
Molecular FormulaC20H29Cl2NO2
Molecular Weight386.36 g/mol
Exact Mass385.16
IUPAC Name2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate
SMILESCCC(=O)OCCNC(CC(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C20H29Cl2NO2/c1-4-19(24)25-11-10-23-18(12-14(2)3)20(8-5-9-20)15-6-7-16(21)17(22)13-15/h6-7,13-14,18,23H,4-5,8-12H2,1-3H3
InChIKeyXCAMEKYVLTTXGP-UHFFFAOYSA-N
XLogP5.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.36
LogP ≤ 55.37
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-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate?
The IUPAC name of 2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate (CID 56596193) is 2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate.
What is the SMILES notation for 2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate?
The canonical SMILES for 2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate is CCC(=O)OCCNC(CC(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of 2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate?
The InChIKey is XCAMEKYVLTTXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2NO2/c1-4-19(24)25-11-10-23-18(12-14(2)3)20(8-5-9-20)15-6-7-16(21)17(22)13-15/h6-7,13-14,18,23H,4-5,8-12H2,1-3H3.
What are the key properties of 2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate?
2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate has a molecular weight of 386.36 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate is sourced from PubChem (CID 56596193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).