2-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid

C19H23FN2O2S — CID 122042240

IUPAC2-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2ccc(-c3ccc(F)cc3)s2)C1
InChIInChI=1S/C19H23FN2O2S/c1-2-22(12-19(23)24)16-9-15(10-16)21-11-17-7-8-18(25-17)13-3-5-14(20)6-4-13/h3-8,15-16,21H,2,9-12H2,1H3,(H,23,24)
InChIKeyXXDJLUDMOPQESY-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.58
Rot. Bonds8

About 2-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid (PubChem CID 122042240) has the molecular formula C19H23FN2O2S and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid
PubChem CID122042240
Molecular FormulaC19H23FN2O2S
Molecular Weight362.47 g/mol
Exact Mass362.15
IUPAC Name2-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2ccc(-c3ccc(F)cc3)s2)C1
InChIInChI=1S/C19H23FN2O2S/c1-2-22(12-19(23)24)16-9-15(10-16)21-11-17-7-8-18(25-17)13-3-5-14(20)6-4-13/h3-8,15-16,21H,2,9-12H2,1H3,(H,23,24)
InChIKeyXXDJLUDMOPQESY-UHFFFAOYSA-N
XLogP3.58
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid with MolForge

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Related Compounds

2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042225
2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042099
2-[ethyl-[3-[(5-fluoro-2-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042676
2-[ethyl-[3-[[3-(4-fluorophenyl)cyclobutyl]carbamoylamino]cyclobutyl]amino]acetic acid
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2-[[3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042243
2-[ethyl-[3-[(4-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073470
2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042403
2-[ethyl-[3-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]cyclobutyl]amino]acetic acid
CID 128995508
2-[[3-[(4-chlorophenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042459
2-[ethyl-[3-[(5-phenylfuran-2-yl)methylamino]cyclobutyl]amino]acetic acid
CID 122042320
2-[[3-[(4-cyanothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122041998
2-[ethyl-[3-[(2-propan-2-yloxyphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042512

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid (CID 122042240) is 2-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NCc2ccc(-c3ccc(F)cc3)s2)C1.
What is the InChIKey of 2-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid?
The InChIKey is XXDJLUDMOPQESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O2S/c1-2-22(12-19(23)24)16-9-15(10-16)21-11-17-7-8-18(25-17)13-3-5-14(20)6-4-13/h3-8,15-16,21H,2,9-12H2,1H3,(H,23,24).
What are the key properties of 2-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid has a molecular weight of 362.47 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122042240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).