N,N-dimethyl-1-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide

C15H29F3IN5O — CID 109471860

IUPACN,N-dimethyl-1-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCC1C(=O)N(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C15H28F3N5O.HI/c1-19-14(21-9-7-15(16,17)18)20-8-5-11-23-10-4-6-12(23)13(24)22(2)3;/h12H,4-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyMSJXLDRORURDBY-UHFFFAOYSA-N
MW479.33 g/mol
LogP1.66
Rot. Bonds7

About N,N-dimethyl-1-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide

N,N-dimethyl-1-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide (PubChem CID 109471860) has the molecular formula C15H29F3IN5O and a molecular weight of 479.33 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-1-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
PubChem CID109471860
Molecular FormulaC15H29F3IN5O
Molecular Weight479.33 g/mol
Exact Mass479.14
IUPAC NameN,N-dimethyl-1-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCC1C(=O)N(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C15H28F3N5O.HI/c1-19-14(21-9-7-15(16,17)18)20-8-5-11-23-10-4-6-12(23)13(24)22(2)3;/h12H,4-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyMSJXLDRORURDBY-UHFFFAOYSA-N
XLogP1.66
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide?
The IUPAC name of N,N-dimethyl-1-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide (CID 109471860) is N,N-dimethyl-1-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-1-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-1-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide is C/N=C(/NCCCN1CCCC1C(=O)N(C)C)NCCC(F)(F)F.I.
What is the InChIKey of N,N-dimethyl-1-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide?
The InChIKey is MSJXLDRORURDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O.HI/c1-19-14(21-9-7-15(16,17)18)20-8-5-11-23-10-4-6-12(23)13(24)22(2)3;/h12H,4-11H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of N,N-dimethyl-1-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide?
N,N-dimethyl-1-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide has a molecular weight of 479.33 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide is sourced from PubChem (CID 109471860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).