N'-propan-2-yl-4-[4-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide;dihydrochloride

C24H30Cl2N4O — CID 45260713

IUPACN'-propan-2-yl-4-[4-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide;dihydrochloride
SMILESCC(C)/N=C(\N)c1ccc(-c2coc(-c3ccc(/C(N)=N/C(C)C)cc3)c2)cc1.Cl.Cl
InChIInChI=1S/C24H28N4O.2ClH/c1-15(2)27-23(25)19-9-5-17(6-10-19)21-13-22(29-14-21)18-7-11-20(12-8-18)24(26)28-16(3)4;;/h5-16H,1-4H3,(H2,25,27)(H2,26,28);2*1H
InChIKeyCRVOMACVVLLULE-UHFFFAOYSA-N
MW461.44 g/mol
LogP5.68
Rot. Bonds6

About N'-propan-2-yl-4-[4-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide;dihydrochloride

N'-propan-2-yl-4-[4-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide;dihydrochloride (PubChem CID 45260713) has the molecular formula C24H30Cl2N4O and a molecular weight of 461.44 g/mol. Its IUPAC name is N'-propan-2-yl-4-[4-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-propan-2-yl-4-[4-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide;dihydrochloride
PubChem CID45260713
Molecular FormulaC24H30Cl2N4O
Molecular Weight461.44 g/mol
Exact Mass460.18
IUPAC NameN'-propan-2-yl-4-[4-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide;dihydrochloride
SMILESCC(C)/N=C(\N)c1ccc(-c2coc(-c3ccc(/C(N)=N/C(C)C)cc3)c2)cc1.Cl.Cl
InChIInChI=1S/C24H28N4O.2ClH/c1-15(2)27-23(25)19-9-5-17(6-10-19)21-13-22(29-14-21)18-7-11-20(12-8-18)24(26)28-16(3)4;;/h5-16H,1-4H3,(H2,25,27)(H2,26,28);2*1H
InChIKeyCRVOMACVVLLULE-UHFFFAOYSA-N
XLogP5.68
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Pafuramidine
CID 5480200
2,5-Bis(4-amidinophenyl)furan
CID 126437
Benzenecarboximidamide, 4,4'-(2,5-furandiyl)bis[N-cyclopentyl-
CID 445329
2,5-Bis[4-(N-isopropyl amidino)phenyl]furan
CID 449289
Pyrimidine, 2,2'-(2,5-furandiyldi-4,1-phenylene)bis[1,4,5,6-tetrahydro-
CID 401320
3,4-Dimethyl-2,5-bis(4-amidinophenyl)furan
CID 432303
Furimidazoline
CID 456460
Benzenecarboximidamide, 4,4'-(2,5-furandiyl)bis[N-cyclohexyl-
CID 459960
[4-[5-[4-(Diaminomethyl)phenyl]-2-furyl]phenyl]methanediamine
CID 462428
2,4-Bis(4-amidinophenyl)furan
CID 469568
3-Furan-2-yl-3,4-dihydro-isoquinolin-1-ylamine
CID 11075828
N-isopropyl-2-[4-(N-isopropylcarbamimidoyl)phenyl]benzofuran-6-carboxamidine
CID 11257000

Frequently Asked Questions

What is the IUPAC name of N'-propan-2-yl-4-[4-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-propan-2-yl-4-[4-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide;dihydrochloride (CID 45260713) is N'-propan-2-yl-4-[4-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-propan-2-yl-4-[4-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-propan-2-yl-4-[4-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide;dihydrochloride is CC(C)/N=C(\N)c1ccc(-c2coc(-c3ccc(/C(N)=N/C(C)C)cc3)c2)cc1.Cl.Cl.
What is the InChIKey of N'-propan-2-yl-4-[4-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide;dihydrochloride?
The InChIKey is CRVOMACVVLLULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O.2ClH/c1-15(2)27-23(25)19-9-5-17(6-10-19)21-13-22(29-14-21)18-7-11-20(12-8-18)24(26)28-16(3)4;;/h5-16H,1-4H3,(H2,25,27)(H2,26,28);2*1H.
What are the key properties of N'-propan-2-yl-4-[4-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide;dihydrochloride?
N'-propan-2-yl-4-[4-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide;dihydrochloride has a molecular weight of 461.44 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-4-[4-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 45260713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).