2-[[3-(3-cyclohexylpropylamino)cyclobutyl]-ethylamino]acetic acid

C17H32N2O2 — CID 122042436

IUPAC2-[[3-(3-cyclohexylpropylamino)cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCCCC2CCCCC2)C1
InChIInChI=1S/C17H32N2O2/c1-2-19(13-17(20)21)16-11-15(12-16)18-10-6-9-14-7-4-3-5-8-14/h14-16,18H,2-13H2,1H3,(H,20,21)
InChIKeyBNECYXIIPJBBDE-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.87
Rot. Bonds9

About 2-[[3-(3-cyclohexylpropylamino)cyclobutyl]-ethylamino]acetic acid

2-[[3-(3-cyclohexylpropylamino)cyclobutyl]-ethylamino]acetic acid (PubChem CID 122042436) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-[[3-(3-cyclohexylpropylamino)cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(3-cyclohexylpropylamino)cyclobutyl]-ethylamino]acetic acid
PubChem CID122042436
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Name2-[[3-(3-cyclohexylpropylamino)cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCCCC2CCCCC2)C1
InChIInChI=1S/C17H32N2O2/c1-2-19(13-17(20)21)16-11-15(12-16)18-10-6-9-14-7-4-3-5-8-14/h14-16,18H,2-13H2,1H3,(H,20,21)
InChIKeyBNECYXIIPJBBDE-UHFFFAOYSA-N
XLogP2.87
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.87
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-(cyclooctylamino)cyclobutyl]-ethylamino]acetic acid
CID 122042803
2-[[3-(cyclobutylmethylsulfonylamino)cyclobutyl]-ethylamino]acetic acid
CID 122070345
2-[[3-[3-(2,6-dichlorophenyl)propylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042418
2-[ethyl-[3-[[4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026129
2-[ethyl-[3-[(3-methyl-2-propan-2-ylbutyl)amino]cyclobutyl]amino]acetic acid
CID 122042252
2-[[3-[(3-cyclohexyl-1-methylpyrazol-4-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042608
2-[[3-[[cyclohexylmethyl(prop-2-enyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122025505
2-[[3-[(3-tert-butylcyclobutyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122042136
2-[[3-[[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122026870
2-[ethyl-[3-[(3-propylpiperidine-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026226
2-[[3-[(2-cyclopentyl-2-methylpropyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122007740
2-[ethyl-[3-[(4-phenylcyclohexyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042345

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-cyclohexylpropylamino)cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-(3-cyclohexylpropylamino)cyclobutyl]-ethylamino]acetic acid (CID 122042436) is 2-[[3-(3-cyclohexylpropylamino)cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-(3-cyclohexylpropylamino)cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-(3-cyclohexylpropylamino)cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NCCCC2CCCCC2)C1.
What is the InChIKey of 2-[[3-(3-cyclohexylpropylamino)cyclobutyl]-ethylamino]acetic acid?
The InChIKey is BNECYXIIPJBBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-2-19(13-17(20)21)16-11-15(12-16)18-10-6-9-14-7-4-3-5-8-14/h14-16,18H,2-13H2,1H3,(H,20,21).
What are the key properties of 2-[[3-(3-cyclohexylpropylamino)cyclobutyl]-ethylamino]acetic acid?
2-[[3-(3-cyclohexylpropylamino)cyclobutyl]-ethylamino]acetic acid has a molecular weight of 296.45 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-cyclohexylpropylamino)cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122042436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).