butyl 4-(dimethylamino)-4-thiophen-2-ylpiperidine-1-carboxylate

C16H26N2O2S — CID 172683680

IUPACbutyl 4-(dimethylamino)-4-thiophen-2-ylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2cccs2)(N(C)C)CC1
InChIInChI=1S/C16H26N2O2S/c1-4-5-12-20-15(19)18-10-8-16(9-11-18,17(2)3)14-7-6-13-21-14/h6-7,13H,4-5,8-12H2,1-3H3
InChIKeyASZQXKFZJCWHKX-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.54
Rot. Bonds5

About butyl 4-(dimethylamino)-4-thiophen-2-ylpiperidine-1-carboxylate

butyl 4-(dimethylamino)-4-thiophen-2-ylpiperidine-1-carboxylate (PubChem CID 172683680) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is butyl 4-(dimethylamino)-4-thiophen-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(dimethylamino)-4-thiophen-2-ylpiperidine-1-carboxylate
PubChem CID172683680
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Namebutyl 4-(dimethylamino)-4-thiophen-2-ylpiperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2cccs2)(N(C)C)CC1
InChIInChI=1S/C16H26N2O2S/c1-4-5-12-20-15(19)18-10-8-16(9-11-18,17(2)3)14-7-6-13-21-14/h6-7,13H,4-5,8-12H2,1-3H3
InChIKeyASZQXKFZJCWHKX-UHFFFAOYSA-N
XLogP3.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(dimethylamino)-4-thiophen-2-ylpiperidine-1-carboxylate?
The IUPAC name of butyl 4-(dimethylamino)-4-thiophen-2-ylpiperidine-1-carboxylate (CID 172683680) is butyl 4-(dimethylamino)-4-thiophen-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for butyl 4-(dimethylamino)-4-thiophen-2-ylpiperidine-1-carboxylate?
The canonical SMILES for butyl 4-(dimethylamino)-4-thiophen-2-ylpiperidine-1-carboxylate is CCCCOC(=O)N1CCC(c2cccs2)(N(C)C)CC1.
What is the InChIKey of butyl 4-(dimethylamino)-4-thiophen-2-ylpiperidine-1-carboxylate?
The InChIKey is ASZQXKFZJCWHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-4-5-12-20-15(19)18-10-8-16(9-11-18,17(2)3)14-7-6-13-21-14/h6-7,13H,4-5,8-12H2,1-3H3.
What are the key properties of butyl 4-(dimethylamino)-4-thiophen-2-ylpiperidine-1-carboxylate?
butyl 4-(dimethylamino)-4-thiophen-2-ylpiperidine-1-carboxylate has a molecular weight of 310.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(dimethylamino)-4-thiophen-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 172683680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).