(E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid

C17H23NO3 — CID 116637206

IUPAC(E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(CN2CCCCCC2CO)c1
InChIInChI=1S/C17H23NO3/c19-13-16-7-2-1-3-10-18(16)12-15-6-4-5-14(11-15)8-9-17(20)21/h4-6,8-9,11,16,19H,1-3,7,10,12-13H2,(H,20,21)/b9-8+
InChIKeyWHFOHZZRYMPGHI-CMDGGOBGSA-N
MW289.38 g/mol
LogP2.52
Rot. Bonds5

About (E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid

(E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 116637206) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID116637206
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(CN2CCCCCC2CO)c1
InChIInChI=1S/C17H23NO3/c19-13-16-7-2-1-3-10-18(16)12-15-6-4-5-14(11-15)8-9-17(20)21/h4-6,8-9,11,16,19H,1-3,7,10,12-13H2,(H,20,21)/b9-8+
InChIKeyWHFOHZZRYMPGHI-CMDGGOBGSA-N
XLogP2.52
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637205
(E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 109375335
3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzohydrazide
CID 55214436
3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76909432
3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 110901980
3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide
CID 116634853
N'-hydroxy-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarboximidamide
CID 116634961
2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 110880963
[(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol
CID 30979696
[1-[(3-aminophenyl)methyl]pyrrolidin-2-yl]methanol
CID 61407137
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid (CID 116637206) is (E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(CN2CCCCCC2CO)c1.
What is the InChIKey of (E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is WHFOHZZRYMPGHI-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H23NO3/c19-13-16-7-2-1-3-10-18(16)12-15-6-4-5-14(11-15)8-9-17(20)21/h4-6,8-9,11,16,19H,1-3,7,10,12-13H2,(H,20,21)/b9-8+.
What are the key properties of (E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 116637206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).