2,2,5,5-tetramethyl-N-[3-(thiophen-2-ylmethylamino)propyl]pyrrolidine-3-carboxamide;dihydrochloride

C17H31Cl2N3OS — CID 24845410

IUPAC2,2,5,5-tetramethyl-N-[3-(thiophen-2-ylmethylamino)propyl]pyrrolidine-3-carboxamide;dihydrochloride
SMILESCC1(C)CC(C(=O)NCCCNCc2cccs2)C(C)(C)N1.Cl.Cl
InChIInChI=1S/C17H29N3OS.2ClH/c1-16(2)11-14(17(3,4)20-16)15(21)19-9-6-8-18-12-13-7-5-10-22-13;;/h5,7,10,14,18,20H,6,8-9,11-12H2,1-4H3,(H,19,21);2*1H
InChIKeyBJBCRUNXBNUNFK-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.35
Rot. Bonds7

About 2,2,5,5-tetramethyl-N-[3-(thiophen-2-ylmethylamino)propyl]pyrrolidine-3-carboxamide;dihydrochloride

2,2,5,5-tetramethyl-N-[3-(thiophen-2-ylmethylamino)propyl]pyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 24845410) has the molecular formula C17H31Cl2N3OS and a molecular weight of 396.43 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-N-[3-(thiophen-2-ylmethylamino)propyl]pyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-N-[3-(thiophen-2-ylmethylamino)propyl]pyrrolidine-3-carboxamide;dihydrochloride
PubChem CID24845410
Molecular FormulaC17H31Cl2N3OS
Molecular Weight396.43 g/mol
Exact Mass395.16
IUPAC Name2,2,5,5-tetramethyl-N-[3-(thiophen-2-ylmethylamino)propyl]pyrrolidine-3-carboxamide;dihydrochloride
SMILESCC1(C)CC(C(=O)NCCCNCc2cccs2)C(C)(C)N1.Cl.Cl
InChIInChI=1S/C17H29N3OS.2ClH/c1-16(2)11-14(17(3,4)20-16)15(21)19-9-6-8-18-12-13-7-5-10-22-13;;/h5,7,10,14,18,20H,6,8-9,11-12H2,1-4H3,(H,19,21);2*1H
InChIKeyBJBCRUNXBNUNFK-UHFFFAOYSA-N
XLogP3.35
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.35
H-Bond Donors ≤ 53
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 2,2,5,5-tetramethyl-N-[3-(thiophen-2-ylmethylamino)propyl]pyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of 2,2,5,5-tetramethyl-N-[3-(thiophen-2-ylmethylamino)propyl]pyrrolidine-3-carboxamide;dihydrochloride (CID 24845410) is 2,2,5,5-tetramethyl-N-[3-(thiophen-2-ylmethylamino)propyl]pyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for 2,2,5,5-tetramethyl-N-[3-(thiophen-2-ylmethylamino)propyl]pyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for 2,2,5,5-tetramethyl-N-[3-(thiophen-2-ylmethylamino)propyl]pyrrolidine-3-carboxamide;dihydrochloride is CC1(C)CC(C(=O)NCCCNCc2cccs2)C(C)(C)N1.Cl.Cl.
What is the InChIKey of 2,2,5,5-tetramethyl-N-[3-(thiophen-2-ylmethylamino)propyl]pyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is BJBCRUNXBNUNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS.2ClH/c1-16(2)11-14(17(3,4)20-16)15(21)19-9-6-8-18-12-13-7-5-10-22-13;;/h5,7,10,14,18,20H,6,8-9,11-12H2,1-4H3,(H,19,21);2*1H.
What are the key properties of 2,2,5,5-tetramethyl-N-[3-(thiophen-2-ylmethylamino)propyl]pyrrolidine-3-carboxamide;dihydrochloride?
2,2,5,5-tetramethyl-N-[3-(thiophen-2-ylmethylamino)propyl]pyrrolidine-3-carboxamide;dihydrochloride has a molecular weight of 396.43 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethyl-N-[3-(thiophen-2-ylmethylamino)propyl]pyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 24845410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).