2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-methoxyphenyl)acetic acid

C17H23NO3 — CID 84746345

IUPAC2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-methoxyphenyl)acetic acid
SMILESCOc1cccc(C(NCCC2=CCCCC2)C(=O)O)c1
InChIInChI=1S/C17H23NO3/c1-21-15-9-5-8-14(12-15)16(17(19)20)18-11-10-13-6-3-2-4-7-13/h5-6,8-9,12,16,18H,2-4,7,10-11H2,1H3,(H,19,20)
InChIKeyYWRJVTAAYBXXTR-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.30
Rot. Bonds7

About 2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-methoxyphenyl)acetic acid

2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-methoxyphenyl)acetic acid (PubChem CID 84746345) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-methoxyphenyl)acetic acid
PubChem CID84746345
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-methoxyphenyl)acetic acid
SMILESCOc1cccc(C(NCCC2=CCCCC2)C(=O)O)c1
InChIInChI=1S/C17H23NO3/c1-21-15-9-5-8-14(12-15)16(17(19)20)18-11-10-13-6-3-2-4-7-13/h5-6,8-9,12,16,18H,2-4,7,10-11H2,1H3,(H,19,20)
InChIKeyYWRJVTAAYBXXTR-UHFFFAOYSA-N
XLogP3.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 43110628
2-[2-(cyclohexen-1-yl)ethylamino]-2-phenylacetamide
CID 42931151
2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)acetic acid
CID 54894700
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methoxyphenoxy)butanamide
CID 43916356
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methoxyphenoxy)butanamide
CID 38007399
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 17474059
3-[2-(cyclohexen-1-yl)ethylamino]-N-(3-methoxyphenyl)propanamide
CID 109014919
N-[2-(cyclohexen-1-yl)ethyl]-4-(3-methoxyphenyl)-4-oxobutanamide
CID 110407479
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 2140693
N-[2-(cyclohexen-1-yl)ethyl]-1-phenylethanamine;hydrobromide
CID 167864484
N-[2-(cyclohexen-1-yl)ethyl]-2-phenylpropanamide
CID 71304909
2-(methoxycarbonylamino)-2-(3-methoxyphenyl)acetic acid
CID 22707097

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-methoxyphenyl)acetic acid?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-methoxyphenyl)acetic acid (CID 84746345) is 2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-methoxyphenyl)acetic acid?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-methoxyphenyl)acetic acid is COc1cccc(C(NCCC2=CCCCC2)C(=O)O)c1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-methoxyphenyl)acetic acid?
The InChIKey is YWRJVTAAYBXXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-21-15-9-5-8-14(12-15)16(17(19)20)18-11-10-13-6-3-2-4-7-13/h5-6,8-9,12,16,18H,2-4,7,10-11H2,1H3,(H,19,20).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-methoxyphenyl)acetic acid?
2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-methoxyphenyl)acetic acid has a molecular weight of 289.38 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethylamino]-2-(3-methoxyphenyl)acetic acid is sourced from PubChem (CID 84746345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).