N'-propyl-N-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1-benzofuran-5-carboximidamide;dihydrochloride

C22H27Cl2N3O2 — CID 67593278

IUPACN'-propyl-N-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1-benzofuran-5-carboximidamide;dihydrochloride
SMILESCCC/N=C(/Nc1ccc(O[C@H]2CCNC2)cc1)c1ccc2occc2c1.Cl.Cl
InChIInChI=1S/C22H25N3O2.2ClH/c1-2-11-24-22(17-3-8-21-16(14-17)10-13-26-21)25-18-4-6-19(7-5-18)27-20-9-12-23-15-20;;/h3-8,10,13-14,20,23H,2,9,11-12,15H2,1H3,(H,24,25);2*1H/t20-;;/m0../s1
InChIKeyYFKRBXMXYBIZLO-FJSYBICCSA-N
MW436.38 g/mol
LogP5.29
Rot. Bonds6

About N'-propyl-N-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1-benzofuran-5-carboximidamide;dihydrochloride

N'-propyl-N-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1-benzofuran-5-carboximidamide;dihydrochloride (PubChem CID 67593278) has the molecular formula C22H27Cl2N3O2 and a molecular weight of 436.38 g/mol. Its IUPAC name is N'-propyl-N-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1-benzofuran-5-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-propyl-N-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1-benzofuran-5-carboximidamide;dihydrochloride
PubChem CID67593278
Molecular FormulaC22H27Cl2N3O2
Molecular Weight436.38 g/mol
Exact Mass435.15
IUPAC NameN'-propyl-N-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1-benzofuran-5-carboximidamide;dihydrochloride
SMILESCCC/N=C(/Nc1ccc(O[C@H]2CCNC2)cc1)c1ccc2occc2c1.Cl.Cl
InChIInChI=1S/C22H25N3O2.2ClH/c1-2-11-24-22(17-3-8-21-16(14-17)10-13-26-21)25-18-4-6-19(7-5-18)27-20-9-12-23-15-20;;/h3-8,10,13-14,20,23H,2,9,11-12,15H2,1H3,(H,24,25);2*1H/t20-;;/m0../s1
InChIKeyYFKRBXMXYBIZLO-FJSYBICCSA-N
XLogP5.29
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.38
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-propyl-N-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1-benzofuran-5-carboximidamide;dihydrochloride?
The IUPAC name of N'-propyl-N-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1-benzofuran-5-carboximidamide;dihydrochloride (CID 67593278) is N'-propyl-N-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1-benzofuran-5-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-propyl-N-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1-benzofuran-5-carboximidamide;dihydrochloride?
The canonical SMILES for N'-propyl-N-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1-benzofuran-5-carboximidamide;dihydrochloride is CCC/N=C(/Nc1ccc(O[C@H]2CCNC2)cc1)c1ccc2occc2c1.Cl.Cl.
What is the InChIKey of N'-propyl-N-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1-benzofuran-5-carboximidamide;dihydrochloride?
The InChIKey is YFKRBXMXYBIZLO-FJSYBICCSA-N. The full InChI is InChI=1S/C22H25N3O2.2ClH/c1-2-11-24-22(17-3-8-21-16(14-17)10-13-26-21)25-18-4-6-19(7-5-18)27-20-9-12-23-15-20;;/h3-8,10,13-14,20,23H,2,9,11-12,15H2,1H3,(H,24,25);2*1H/t20-;;/m0../s1.
What are the key properties of N'-propyl-N-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1-benzofuran-5-carboximidamide;dihydrochloride?
N'-propyl-N-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1-benzofuran-5-carboximidamide;dihydrochloride has a molecular weight of 436.38 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propyl-N-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1-benzofuran-5-carboximidamide;dihydrochloride is sourced from PubChem (CID 67593278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).