(E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid

C17H23NO3 — CID 116637205

IUPAC(E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CN2CCCCCC2CO)cc1
InChIInChI=1S/C17H23NO3/c19-13-16-4-2-1-3-11-18(16)12-15-7-5-14(6-8-15)9-10-17(20)21/h5-10,16,19H,1-4,11-13H2,(H,20,21)/b10-9+
InChIKeyYHDCKKMALMVAPD-MDZDMXLPSA-N
MW289.38 g/mol
LogP2.52
Rot. Bonds5

About (E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 116637205) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID116637205
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CN2CCCCCC2CO)cc1
InChIInChI=1S/C17H23NO3/c19-13-16-4-2-1-3-11-18(16)12-15-7-5-14(6-8-15)9-10-17(20)21/h5-10,16,19H,1-4,11-13H2,(H,20,21)/b10-9+
InChIKeyYHDCKKMALMVAPD-MDZDMXLPSA-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'}

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Related Compounds

(E)-3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 109375335
(E)-3-[3-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637206
3-[5-fluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76909432
[1-(pyridin-4-ylmethyl)azepan-2-yl]methanol
CID 116637584
(E)-3-[4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 110166541
3-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908606
(E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid
CID 104690853
3-[4-[(3-ethylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
CID 76909426
4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86319149
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909265
(E)-3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]prop-2-enoic acid
CID 115561317

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid (CID 116637205) is (E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(CN2CCCCCC2CO)cc1.
What is the InChIKey of (E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is YHDCKKMALMVAPD-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H23NO3/c19-13-16-4-2-1-3-11-18(16)12-15-7-5-14(6-8-15)9-10-17(20)21/h5-10,16,19H,1-4,11-13H2,(H,20,21)/b10-9+.
What are the key properties of (E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[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-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 116637205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).