2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid

C16H26N2O2S — CID 82886267

IUPAC2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid
SMILESCC1CCCCN1CCCNCc1ccc(CC(=O)O)s1
InChIInChI=1S/C16H26N2O2S/c1-13-5-2-3-9-18(13)10-4-8-17-12-15-7-6-14(21-15)11-16(19)20/h6-7,13,17H,2-5,8-12H2,1H3,(H,19,20)
InChIKeyQJAMMDXWCSRJNP-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.73
Rot. Bonds8

About 2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid

2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82886267) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid
PubChem CID82886267
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid
SMILESCC1CCCCN1CCCNCc1ccc(CC(=O)O)s1
InChIInChI=1S/C16H26N2O2S/c1-13-5-2-3-9-18(13)10-4-8-17-12-15-7-6-14(21-15)11-16(19)20/h6-7,13,17H,2-5,8-12H2,1H3,(H,19,20)
InChIKeyQJAMMDXWCSRJNP-UHFFFAOYSA-N
XLogP2.73
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2R)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine
CID 71451639
3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine
CID 71455186
N-(furan-3-ylmethyl)-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 55182404
2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid
CID 106324613
2-[2-[2-(2-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid
CID 82424977
2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid
CID 113478646
methyl 2-[5-[(3-piperidin-1-ylpropylamino)methyl]thiophen-2-yl]acetate
CID 82886497
4-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]benzoic acid
CID 122030315
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid
CID 114008737
3-(2-methylpiperidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)propan-1-amine
CID 55248695
2-methyl-3-[3-(2-methylpiperidin-1-yl)propylamino]propanamide
CID 43312067

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid (CID 82886267) is 2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid is CC1CCCCN1CCCNCc1ccc(CC(=O)O)s1.
What is the InChIKey of 2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is QJAMMDXWCSRJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-13-5-2-3-9-18(13)10-4-8-17-12-15-7-6-14(21-15)11-16(19)20/h6-7,13,17H,2-5,8-12H2,1H3,(H,19,20).
What are the key properties of 2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 310.46 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82886267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).