3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid

C16H24N2O2S — CID 76918086

IUPAC3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCN1CCC(N(C)Cc2sccc2C=CC(=O)O)CC1
InChIInChI=1S/C16H24N2O2S/c1-3-18-9-6-14(7-10-18)17(2)12-15-13(8-11-21-15)4-5-16(19)20/h4-5,8,11,14H,3,6-7,9-10,12H2,1-2H3,(H,19,20)
InChIKeyVELHXEOSFZGETA-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.76
Rot. Bonds6

About 3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918086) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918086
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCN1CCC(N(C)Cc2sccc2C=CC(=O)O)CC1
InChIInChI=1S/C16H24N2O2S/c1-3-18-9-6-14(7-10-18)17(2)12-15-13(8-11-21-15)4-5-16(19)20/h4-5,8,11,14H,3,6-7,9-10,12H2,1-2H3,(H,19,20)
InChIKeyVELHXEOSFZGETA-UHFFFAOYSA-N
XLogP2.76
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethylamine, 2-(1-piperidino)-2-(2-thenyl)-, maleate
CID 6434759
Piperazine, 1-methyl-4-(3-phenyl-1-(2-thienyl)propyl)-, (Z)-2-butenedioate (1:2)
CID 6445714
Piperazine, 1-methyl-4-(2-(phenylthio)-1-(2-thienyl)ethyl)-, (Z)-2-butenedioate (1:2)
CID 6445715
(E)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 61731005
3-[3-Fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908168
3-[2-Fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908200
3-[3-Fluoro-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908230
3-[2-Fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908263
3-[5-[[(4-Fluorophenyl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917787
3-[2-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917814
3-[2-[[(4-Fluorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917836
3-[5-[[(3-Fluorophenyl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917888

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918086) is 3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid is CCN1CCC(N(C)Cc2sccc2C=CC(=O)O)CC1.
What is the InChIKey of 3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is VELHXEOSFZGETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-18-9-6-14(7-10-18)17(2)12-15-13(8-11-21-15)4-5-16(19)20/h4-5,8,11,14H,3,6-7,9-10,12H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 308.45 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).