2-[[3-[3-(2,6-dichlorophenyl)propylamino]cyclobutyl]-ethylamino]acetic acid

C17H24Cl2N2O2 — CID 122042418

IUPAC2-[[3-[3-(2,6-dichlorophenyl)propylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCCCc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C17H24Cl2N2O2/c1-2-21(11-17(22)23)13-9-12(10-13)20-8-4-5-14-15(18)6-3-7-16(14)19/h3,6-7,12-13,20H,2,4-5,8-11H2,1H3,(H,22,23)
InChIKeySTHJNNNDLAVDFH-UHFFFAOYSA-N
MW359.30 g/mol
LogP3.45
Rot. Bonds9

About 2-[[3-[3-(2,6-dichlorophenyl)propylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[3-(2,6-dichlorophenyl)propylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122042418) has the molecular formula C17H24Cl2N2O2 and a molecular weight of 359.30 g/mol. Its IUPAC name is 2-[[3-[3-(2,6-dichlorophenyl)propylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[3-(2,6-dichlorophenyl)propylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122042418
Molecular FormulaC17H24Cl2N2O2
Molecular Weight359.30 g/mol
Exact Mass358.12
IUPAC Name2-[[3-[3-(2,6-dichlorophenyl)propylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCCCc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C17H24Cl2N2O2/c1-2-21(11-17(22)23)13-9-12(10-13)20-8-4-5-14-15(18)6-3-7-16(14)19/h3,6-7,12-13,20H,2,4-5,8-11H2,1H3,(H,22,23)
InChIKeySTHJNNNDLAVDFH-UHFFFAOYSA-N
XLogP3.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[(2-chloro-6-ethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042412
2-[[3-[(4-chloro-2,6-dimethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042830
2-[[3-[(4-chlorophenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042459
2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027043
2-[[3-[(3-chloro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122062041
2-[[3-[(3,4-dimethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042566
2-[ethyl-[3-[(5-fluoro-2-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042676
2-[[3-(3-cyclohexylpropylamino)cyclobutyl]-ethylamino]acetic acid
CID 122042436
2-[ethyl-[3-[[(E)-3-phenylprop-2-enyl]amino]cyclobutyl]amino]acetic acid
CID 122042058
2-[ethyl-[3-[(2-methyl-3-phenylpropyl)amino]cyclobutyl]amino]acetic acid
CID 122042670
2-[[3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122042708
2-[ethyl-[3-[(4-phenylcyclohexyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042345

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(2,6-dichlorophenyl)propylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[3-(2,6-dichlorophenyl)propylamino]cyclobutyl]-ethylamino]acetic acid (CID 122042418) is 2-[[3-[3-(2,6-dichlorophenyl)propylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[3-(2,6-dichlorophenyl)propylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[3-(2,6-dichlorophenyl)propylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NCCCc2c(Cl)cccc2Cl)C1.
What is the InChIKey of 2-[[3-[3-(2,6-dichlorophenyl)propylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is STHJNNNDLAVDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N2O2/c1-2-21(11-17(22)23)13-9-12(10-13)20-8-4-5-14-15(18)6-3-7-16(14)19/h3,6-7,12-13,20H,2,4-5,8-11H2,1H3,(H,22,23).
What are the key properties of 2-[[3-[3-(2,6-dichlorophenyl)propylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[3-(2,6-dichlorophenyl)propylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 359.30 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(2,6-dichlorophenyl)propylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122042418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).