2-[2-[[(2-cyclohexylacetyl)amino]methyl]phenyl]acetic acid

C17H23NO3 — CID 81312083

IUPAC2-[2-[[(2-cyclohexylacetyl)amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNC(=O)CC1CCCCC1
InChIInChI=1S/C17H23NO3/c19-16(10-13-6-2-1-3-7-13)18-12-15-9-5-4-8-14(15)11-17(20)21/h4-5,8-9,13H,1-3,6-7,10-12H2,(H,18,19)(H,20,21)
InChIKeyBBVXGIOIIJFUMV-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.90
Rot. Bonds6

About 2-[2-[[(2-cyclohexylacetyl)amino]methyl]phenyl]acetic acid

2-[2-[[(2-cyclohexylacetyl)amino]methyl]phenyl]acetic acid (PubChem CID 81312083) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-[2-[[(2-cyclohexylacetyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2-cyclohexylacetyl)amino]methyl]phenyl]acetic acid
PubChem CID81312083
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name2-[2-[[(2-cyclohexylacetyl)amino]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNC(=O)CC1CCCCC1
InChIInChI=1S/C17H23NO3/c19-16(10-13-6-2-1-3-7-13)18-12-15-9-5-4-8-14(15)11-17(20)21/h4-5,8-9,13H,1-3,6-7,10-12H2,(H,18,19)(H,20,21)
InChIKeyBBVXGIOIIJFUMV-UHFFFAOYSA-N
XLogP2.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[[[2-(azetidin-3-yl)acetyl]amino]methyl]phenyl]acetic acid
CID 81318427
N-[[2-(aminomethyl)phenyl]methyl]-2-cyclopropylacetamide
CID 62952151
2-cyclopentyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide
CID 18121313
2-cyclohexyl-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 46590599
N-[(5-amino-2-hydroxyphenyl)methyl]-2-cyclopentylacetamide
CID 60773770
(2S)-2-[(2-cyclohexylacetyl)amino]-N-[(2-hydroxyphenyl)methyl]propanamide
CID 95305329
2-cyclohexyl-N-(3-phenylpropyl)acetamide
CID 59168672
3-cyclopentyl-N-[[2-(hydroxymethyl)phenyl]methyl]propanamide
CID 110902468
N-[[4-(bromomethyl)phenyl]methyl]-2-cycloheptylacetamide
CID 107233781
2-[2-[[(4-aminocyclohexanecarbonyl)amino]methyl]phenyl]acetic acid
CID 81313103
2-cyclopropyl-N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]acetamide
CID 55031761
N-cyclohexyl-4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carboxamide
CID 53057722

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2-cyclohexylacetyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(2-cyclohexylacetyl)amino]methyl]phenyl]acetic acid (CID 81312083) is 2-[2-[[(2-cyclohexylacetyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(2-cyclohexylacetyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(2-cyclohexylacetyl)amino]methyl]phenyl]acetic acid is O=C(O)Cc1ccccc1CNC(=O)CC1CCCCC1.
What is the InChIKey of 2-[2-[[(2-cyclohexylacetyl)amino]methyl]phenyl]acetic acid?
The InChIKey is BBVXGIOIIJFUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c19-16(10-13-6-2-1-3-7-13)18-12-15-9-5-4-8-14(15)11-17(20)21/h4-5,8-9,13H,1-3,6-7,10-12H2,(H,18,19)(H,20,21).
What are the key properties of 2-[2-[[(2-cyclohexylacetyl)amino]methyl]phenyl]acetic acid?
2-[2-[[(2-cyclohexylacetyl)amino]methyl]phenyl]acetic acid has a molecular weight of 289.37 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2-cyclohexylacetyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 81312083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).