(E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid

C17H23NO2 — CID 104690853

IUPAC(E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid
SMILESCCC1CCCCCN1c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C17H23NO2/c1-2-15-6-4-3-5-13-18(15)16-10-7-14(8-11-16)9-12-17(19)20/h7-12,15H,2-6,13H2,1H3,(H,19,20)/b12-9+
InChIKeyIWSPQBDIKMDOHT-FMIVXFBMSA-N
MW273.38 g/mol
LogP3.94
Rot. Bonds4

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

(E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid (PubChem CID 104690853) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid
PubChem CID104690853
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid
SMILESCCC1CCCCCN1c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C17H23NO2/c1-2-15-6-4-3-5-13-18(15)16-10-7-14(8-11-16)9-12-17(19)20/h7-12,15H,2-6,13H2,1H3,(H,19,20)/b12-9+
InChIKeyIWSPQBDIKMDOHT-FMIVXFBMSA-N
XLogP3.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(2-ethylazepan-1-yl)pyridine-2-carboxylic acid
CID 104690117
2-ethyl-1-(4-methylphenyl)piperidine
CID 90712958
3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 76978681
(E)-3-[2-methyl-4-(2-propylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 83044280
N-[4-(2-ethylpiperidin-1-yl)phenyl]cyclopropanecarboxamide
CID 112985422
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
(E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637205
N-[4-(2-ethylpiperidin-1-yl)phenyl]-2-methylpropanamide
CID 112985421
(E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 103499693
4-(2-ethylazepan-1-yl)-2-methylbenzaldehyde
CID 104690453
3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
CID 77064837
2-[1-(4-methylphenyl)piperidin-2-yl]acetic acid
CID 117027896

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid (CID 104690853) is (E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid is CCC1CCCCCN1c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is IWSPQBDIKMDOHT-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-15-6-4-3-5-13-18(15)16-10-7-14(8-11-16)9-12-17(19)20/h7-12,15H,2-6,13H2,1H3,(H,19,20)/b12-9+.
What are the key properties of (E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 104690853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).