2-[2-aminoethyl-[1-(3-fluorophenyl)ethylamino]amino]-1-cyclohexylethanone

C18H28FN3O — CID 155442166

IUPAC2-[2-aminoethyl-[1-(3-fluorophenyl)ethylamino]amino]-1-cyclohexylethanone
SMILESCC(NN(CCN)CC(=O)C1CCCCC1)c1cccc(F)c1
InChIInChI=1S/C18H28FN3O/c1-14(16-8-5-9-17(19)12-16)21-22(11-10-20)13-18(23)15-6-3-2-4-7-15/h5,8-9,12,14-15,21H,2-4,6-7,10-11,13,20H2,1H3
InChIKeyAJAFVORHHIHFHC-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.80
Rot. Bonds8

About 2-[2-aminoethyl-[1-(3-fluorophenyl)ethylamino]amino]-1-cyclohexylethanone

2-[2-aminoethyl-[1-(3-fluorophenyl)ethylamino]amino]-1-cyclohexylethanone (PubChem CID 155442166) has the molecular formula C18H28FN3O and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-[2-aminoethyl-[1-(3-fluorophenyl)ethylamino]amino]-1-cyclohexylethanone.

Molecular Properties

Compound Name2-[2-aminoethyl-[1-(3-fluorophenyl)ethylamino]amino]-1-cyclohexylethanone
PubChem CID155442166
Molecular FormulaC18H28FN3O
Molecular Weight321.44 g/mol
Exact Mass321.22
IUPAC Name2-[2-aminoethyl-[1-(3-fluorophenyl)ethylamino]amino]-1-cyclohexylethanone
SMILESCC(NN(CCN)CC(=O)C1CCCCC1)c1cccc(F)c1
InChIInChI=1S/C18H28FN3O/c1-14(16-8-5-9-17(19)12-16)21-22(11-10-20)13-18(23)15-6-3-2-4-7-15/h5,8-9,12,14-15,21H,2-4,6-7,10-11,13,20H2,1H3
InChIKeyAJAFVORHHIHFHC-UHFFFAOYSA-N
XLogP2.80
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-2-(3-fluoro-N-methylanilino)ethanone
CID 104750304
1-cyclopentyl-2-(N-ethyl-3-fluoroanilino)ethanone
CID 104750265
N-[1-(3-fluorophenyl)ethyl]cyclopropanecarboxamide
CID 60630491
N-cycloheptyl-2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]acetamide
CID 81352151
2-amino-N-[(1S)-1-(3-fluorophenyl)ethyl]cycloheptane-1-carboxamide
CID 81366921
4-(aminomethyl)-N-[1-(3-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 79526822
N-[1-(3-fluorophenyl)ethyl]cycloheptanamine
CID 43080032
2-(cyclopentylamino)-N-[(1S)-1-(3-fluorophenyl)ethyl]acetamide
CID 81366185
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]cyclopentanecarboxamide
CID 43020482
2-amino-N-[(1R)-1-(3-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 81365382
N-(2-aminoethyl)-1-[3-(3-fluorophenyl)butanoyl]piperidine-3-carboxamide
CID 119480418
1-(azepan-1-yl)-2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethanone
CID 81364854

Frequently Asked Questions

What is the IUPAC name of 2-[2-aminoethyl-[1-(3-fluorophenyl)ethylamino]amino]-1-cyclohexylethanone?
The IUPAC name of 2-[2-aminoethyl-[1-(3-fluorophenyl)ethylamino]amino]-1-cyclohexylethanone (CID 155442166) is 2-[2-aminoethyl-[1-(3-fluorophenyl)ethylamino]amino]-1-cyclohexylethanone.
What is the SMILES notation for 2-[2-aminoethyl-[1-(3-fluorophenyl)ethylamino]amino]-1-cyclohexylethanone?
The canonical SMILES for 2-[2-aminoethyl-[1-(3-fluorophenyl)ethylamino]amino]-1-cyclohexylethanone is CC(NN(CCN)CC(=O)C1CCCCC1)c1cccc(F)c1.
What is the InChIKey of 2-[2-aminoethyl-[1-(3-fluorophenyl)ethylamino]amino]-1-cyclohexylethanone?
The InChIKey is AJAFVORHHIHFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O/c1-14(16-8-5-9-17(19)12-16)21-22(11-10-20)13-18(23)15-6-3-2-4-7-15/h5,8-9,12,14-15,21H,2-4,6-7,10-11,13,20H2,1H3.
What are the key properties of 2-[2-aminoethyl-[1-(3-fluorophenyl)ethylamino]amino]-1-cyclohexylethanone?
2-[2-aminoethyl-[1-(3-fluorophenyl)ethylamino]amino]-1-cyclohexylethanone has a molecular weight of 321.44 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminoethyl-[1-(3-fluorophenyl)ethylamino]amino]-1-cyclohexylethanone is sourced from PubChem (CID 155442166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).