2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide;dihydrochloride

C18H31Cl2N3OS — CID 24845295

IUPAC2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide;dihydrochloride
SMILESCC1(C)C=C(C(=O)NCCCCNCc2cccs2)C(C)(C)N1.Cl.Cl
InChIInChI=1S/C18H29N3OS.2ClH/c1-17(2)12-15(18(3,4)21-17)16(22)20-10-6-5-9-19-13-14-8-7-11-23-14;;/h7-8,11-12,19,21H,5-6,9-10,13H2,1-4H3,(H,20,22);2*1H
InChIKeyISGMLVHIOOUIAD-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.66
Rot. Bonds8

About 2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide;dihydrochloride

2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide;dihydrochloride (PubChem CID 24845295) has the molecular formula C18H31Cl2N3OS and a molecular weight of 408.44 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide;dihydrochloride
PubChem CID24845295
Molecular FormulaC18H31Cl2N3OS
Molecular Weight408.44 g/mol
Exact Mass407.16
IUPAC Name2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide;dihydrochloride
SMILESCC1(C)C=C(C(=O)NCCCCNCc2cccs2)C(C)(C)N1.Cl.Cl
InChIInChI=1S/C18H29N3OS.2ClH/c1-17(2)12-15(18(3,4)21-17)16(22)20-10-6-5-9-19-13-14-8-7-11-23-14;;/h7-8,11-12,19,21H,5-6,9-10,13H2,1-4H3,(H,20,22);2*1H
InChIKeyISGMLVHIOOUIAD-UHFFFAOYSA-N
XLogP3.66
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.66
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-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide;dihydrochloride?
The IUPAC name of 2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide;dihydrochloride (CID 24845295) is 2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide;dihydrochloride.
What is the SMILES notation for 2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide;dihydrochloride?
The canonical SMILES for 2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide;dihydrochloride is CC1(C)C=C(C(=O)NCCCCNCc2cccs2)C(C)(C)N1.Cl.Cl.
What is the InChIKey of 2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide;dihydrochloride?
The InChIKey is ISGMLVHIOOUIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS.2ClH/c1-17(2)12-15(18(3,4)21-17)16(22)20-10-6-5-9-19-13-14-8-7-11-23-14;;/h7-8,11-12,19,21H,5-6,9-10,13H2,1-4H3,(H,20,22);2*1H.
What are the key properties of 2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide;dihydrochloride?
2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide;dihydrochloride has a molecular weight of 408.44 g/mol, XLogP of 3.66, 8 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-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide;dihydrochloride is sourced from PubChem (CID 24845295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).