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

C21H31Cl2NO2 — CID 56596195

IUPAC2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate
SMILESCC(C)CC(NCCOC(=O)C(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C21H31Cl2NO2/c1-14(2)12-19(24-10-11-26-20(25)15(3)4)21(8-5-9-21)16-6-7-17(22)18(23)13-16/h6-7,13-15,19,24H,5,8-12H2,1-4H3
InChIKeyVANHSVIGEQBERV-UHFFFAOYSA-N
MW400.39 g/mol
LogP5.62
Rot. Bonds9

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

2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate (PubChem CID 56596195) has the molecular formula C21H31Cl2NO2 and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate
PubChem CID56596195
Molecular FormulaC21H31Cl2NO2
Molecular Weight400.39 g/mol
Exact Mass399.17
IUPAC Name2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate
SMILESCC(C)CC(NCCOC(=O)C(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C21H31Cl2NO2/c1-14(2)12-19(24-10-11-26-20(25)15(3)4)21(8-5-9-21)16-6-7-17(22)18(23)13-16/h6-7,13-15,19,24H,5,8-12H2,1-4H3
InChIKeyVANHSVIGEQBERV-UHFFFAOYSA-N
XLogP5.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 55.62
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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Related Compounds

2-[[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate
CID 56596094
4-[[(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]butanamide
CID 56596390
propan-2-yl N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]carbamate
CID 56596298
1-[1-(3,4-dichlorophenyl)cyclohexyl]-N,3-dimethylbutan-1-amine
CID 53321125
2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate
CID 56596243
(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine
CID 121492395
N-[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-ethylpentyl]-2-methoxyacetamide
CID 13279955
4-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]-2-ethylbutanamide
CID 66824346
1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one
CID 19823701
2-amino-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]propanamide;hydrochloride
CID 46196257
N-(3-aminobutyl)-1-(3,4-dichlorophenyl)cyclobutane-1-carboxamide
CID 119495916
ethyl 2-[[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]pentanoate
CID 25050587

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate?
The IUPAC name of 2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate (CID 56596195) is 2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate is CC(C)CC(NCCOC(=O)C(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 2-methylpropanoate?
The InChIKey is VANHSVIGEQBERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Cl2NO2/c1-14(2)12-19(24-10-11-26-20(25)15(3)4)21(8-5-9-21)16-6-7-17(22)18(23)13-16/h6-7,13-15,19,24H,5,8-12H2,1-4H3.
What are the key properties of 2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate?
2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate has a molecular weight of 400.39 g/mol, XLogP of 5.62, 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 2-methylpropanoate is sourced from PubChem (CID 56596195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).