1-[3-[3-(ethylamino)cyclobutyl]oxy-5-fluorophenyl]-4-methyl-7-[[3-[4-(3-methyl-2-oxobutyl)phenoxy]cyclobutyl]amino]octan-3-one

C36H51FN2O4 — CID 134582786

IUPAC1-[3-[3-(ethylamino)cyclobutyl]oxy-5-fluorophenyl]-4-methyl-7-[[3-[4-(3-methyl-2-oxobutyl)phenoxy]cyclobutyl]amino]octan-3-one
SMILESCCNC1CC(Oc2cc(F)cc(CCC(=O)C(C)CCC(C)NC3CC(Oc4ccc(CC(=O)C(C)C)cc4)C3)c2)C1
InChIInChI=1S/C36H51FN2O4/c1-6-38-29-19-33(20-29)43-32-16-27(15-28(37)18-32)11-14-35(40)24(4)7-8-25(5)39-30-21-34(22-30)42-31-12-9-26(10-13-31)17-36(41)23(2)3/h9-10,12-13,15-16,18,23-25,29-30,33-34,38-39H,6-8,11,14,17,19-22H2,1-5H3
InChIKeyMEIGNHMVDKPHCD-UHFFFAOYSA-N
MW594.81 g/mol
LogP6.62
Rot. Bonds18

About 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-fluorophenyl]-4-methyl-7-[[3-[4-(3-methyl-2-oxobutyl)phenoxy]cyclobutyl]amino]octan-3-one

1-[3-[3-(ethylamino)cyclobutyl]oxy-5-fluorophenyl]-4-methyl-7-[[3-[4-(3-methyl-2-oxobutyl)phenoxy]cyclobutyl]amino]octan-3-one (PubChem CID 134582786) has the molecular formula C36H51FN2O4 and a molecular weight of 594.81 g/mol. Its IUPAC name is 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-fluorophenyl]-4-methyl-7-[[3-[4-(3-methyl-2-oxobutyl)phenoxy]cyclobutyl]amino]octan-3-one.

Molecular Properties

Compound Name1-[3-[3-(ethylamino)cyclobutyl]oxy-5-fluorophenyl]-4-methyl-7-[[3-[4-(3-methyl-2-oxobutyl)phenoxy]cyclobutyl]amino]octan-3-one
PubChem CID134582786
Molecular FormulaC36H51FN2O4
Molecular Weight594.81 g/mol
Exact Mass594.38
IUPAC Name1-[3-[3-(ethylamino)cyclobutyl]oxy-5-fluorophenyl]-4-methyl-7-[[3-[4-(3-methyl-2-oxobutyl)phenoxy]cyclobutyl]amino]octan-3-one
SMILESCCNC1CC(Oc2cc(F)cc(CCC(=O)C(C)CCC(C)NC3CC(Oc4ccc(CC(=O)C(C)C)cc4)C3)c2)C1
InChIInChI=1S/C36H51FN2O4/c1-6-38-29-19-33(20-29)43-32-16-27(15-28(37)18-32)11-14-35(40)24(4)7-8-25(5)39-30-21-34(22-30)42-31-12-9-26(10-13-31)17-36(41)23(2)3/h9-10,12-13,15-16,18,23-25,29-30,33-34,38-39H,6-8,11,14,17,19-22H2,1-5H3
InChIKeyMEIGNHMVDKPHCD-UHFFFAOYSA-N
XLogP6.62
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.81
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-fluorophenyl]-4-methyl-7-[[3-[4-(3-methyl-2-oxobutyl)phenoxy]cyclobutyl]amino]octan-3-one with MolForge

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Launch Full Analysis

Related Compounds

1-[3-fluoro-5-[3-(1-sulfanylethylamino)cyclobutyl]oxyphenyl]-4-methylpentan-3-one
CID 135216912
1-[6-[3-(ethylamino)cyclobutyl]oxy-3-pyridinyl]-4-methylpentan-3-one
CID 146179421
N-ethyl-3-(3-fluoro-5-methylphenoxy)cyclobutan-1-amine
CID 142365199
[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]methyl 2-methylpropanoate
CID 135167802
1-[4-[3-(ethylamino)cyclobutyl]oxyphenyl]propan-2-one;molecular hydrogen
CID 142407732
3-(3-fluoro-5-propylphenoxy)-N-methylcyclobutan-1-amine
CID 135278344
1-(4-cyclopropyloxyphenyl)-4-methylpentan-3-one
CID 114520119
1-[3-[2-(ethylamino)ethoxy]-5-fluorophenyl]-4-methylpentan-3-one
CID 126671921
2-methyl-5-[[3-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]cyclobutyl]amino]-1-[5-[(2R)-1-(methylsulfanylamino)propan-2-yl]oxy-1-benzofuran-2-yl]hexan-1-one
CID 135174657
3-(3-chloro-4-fluorophenoxy)-N-ethylcyclobutan-1-amine
CID 66351585
S-methyl 2-[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenoxy]ethanethioate
CID 134582859
1-[3-fluoro-5-[(2S)-1-(methylamino)propan-2-yl]oxyphenyl]pentan-3-one
CID 126672003

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-fluorophenyl]-4-methyl-7-[[3-[4-(3-methyl-2-oxobutyl)phenoxy]cyclobutyl]amino]octan-3-one?
The IUPAC name of 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-fluorophenyl]-4-methyl-7-[[3-[4-(3-methyl-2-oxobutyl)phenoxy]cyclobutyl]amino]octan-3-one (CID 134582786) is 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-fluorophenyl]-4-methyl-7-[[3-[4-(3-methyl-2-oxobutyl)phenoxy]cyclobutyl]amino]octan-3-one.
What is the SMILES notation for 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-fluorophenyl]-4-methyl-7-[[3-[4-(3-methyl-2-oxobutyl)phenoxy]cyclobutyl]amino]octan-3-one?
The canonical SMILES for 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-fluorophenyl]-4-methyl-7-[[3-[4-(3-methyl-2-oxobutyl)phenoxy]cyclobutyl]amino]octan-3-one is CCNC1CC(Oc2cc(F)cc(CCC(=O)C(C)CCC(C)NC3CC(Oc4ccc(CC(=O)C(C)C)cc4)C3)c2)C1.
What is the InChIKey of 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-fluorophenyl]-4-methyl-7-[[3-[4-(3-methyl-2-oxobutyl)phenoxy]cyclobutyl]amino]octan-3-one?
The InChIKey is MEIGNHMVDKPHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51FN2O4/c1-6-38-29-19-33(20-29)43-32-16-27(15-28(37)18-32)11-14-35(40)24(4)7-8-25(5)39-30-21-34(22-30)42-31-12-9-26(10-13-31)17-36(41)23(2)3/h9-10,12-13,15-16,18,23-25,29-30,33-34,38-39H,6-8,11,14,17,19-22H2,1-5H3.
What are the key properties of 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-fluorophenyl]-4-methyl-7-[[3-[4-(3-methyl-2-oxobutyl)phenoxy]cyclobutyl]amino]octan-3-one?
1-[3-[3-(ethylamino)cyclobutyl]oxy-5-fluorophenyl]-4-methyl-7-[[3-[4-(3-methyl-2-oxobutyl)phenoxy]cyclobutyl]amino]octan-3-one has a molecular weight of 594.81 g/mol, XLogP of 6.62, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(ethylamino)cyclobutyl]oxy-5-fluorophenyl]-4-methyl-7-[[3-[4-(3-methyl-2-oxobutyl)phenoxy]cyclobutyl]amino]octan-3-one is sourced from PubChem (CID 134582786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).