3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1-phenylpyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide

C28H31N5O4 — CID 136611299

IUPAC3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1-phenylpyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide
SMILESCC/C(=N\c1c(Nc2cccc(/C(=N/C)N(C)C)c2O)c(O)n(-c2ccccc2)c1O)c1ccc(C)o1
InChIInChI=1S/C28H31N5O4/c1-6-20(22-16-15-17(2)37-22)30-23-24(28(36)33(27(23)35)18-11-8-7-9-12-18)31-21-14-10-13-19(25(21)34)26(29-3)32(4)5/h7-16,31,34-36H,6H2,1-5H3/b29-26-,30-20+
InChIKeyNLHXOYUROTZTDR-CAMCRYOKSA-N
MW501.59 g/mol
LogP5.71
Rot. Bonds7

About 3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1-phenylpyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide

3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1-phenylpyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide (PubChem CID 136611299) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1-phenylpyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide.

Molecular Properties

Compound Name3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1-phenylpyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide
PubChem CID136611299
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1-phenylpyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide
SMILESCC/C(=N\c1c(Nc2cccc(/C(=N/C)N(C)C)c2O)c(O)n(-c2ccccc2)c1O)c1ccc(C)o1
InChIInChI=1S/C28H31N5O4/c1-6-20(22-16-15-17(2)37-22)30-23-24(28(36)33(27(23)35)18-11-8-7-9-12-18)31-21-14-10-13-19(25(21)34)26(29-3)32(4)5/h7-16,31,34-36H,6H2,1-5H3/b29-26-,30-20+
InChIKeyNLHXOYUROTZTDR-CAMCRYOKSA-N
XLogP5.71
TPSA118.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide
CID 136610138
3-[[1-benzyl-4-[1-(furan-2-yl)propylideneamino]-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 91340628
2-hydroxy-N,N,N',3-tetramethylbenzenecarboximidamide;propane
CID 143076718
3-[1-(furan-2-yl)propylideneamino]-4-(2-hydroxyanilino)-1-methylpyrrole-2,5-diol
CID 91111495
3-[[1-benzyl-2,5-dihydroxy-4-(3-methylbutan-2-ylideneamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 90699761
3-[[1-benzyl-2,5-dihydroxy-4-[(2,2,2-trifluoro-1-thiophen-2-ylethylidene)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 90714280
N-[1-(2-hydroxyphenyl)propylideneamino]-5-methylfuran-2-carboxamide
CID 868759
3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 58917006
2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzamide
CID 135493113
3-[[1-ethyl-4-(furan-2-ylmethylideneamino)-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 91430544
2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide
CID 59996766
5-[N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3733132

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1-phenylpyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide?
The IUPAC name of 3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1-phenylpyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide (CID 136611299) is 3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1-phenylpyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide.
What is the SMILES notation for 3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1-phenylpyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide?
The canonical SMILES for 3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1-phenylpyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide is CC/C(=N\c1c(Nc2cccc(/C(=N/C)N(C)C)c2O)c(O)n(-c2ccccc2)c1O)c1ccc(C)o1.
What is the InChIKey of 3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1-phenylpyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide?
The InChIKey is NLHXOYUROTZTDR-CAMCRYOKSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-6-20(22-16-15-17(2)37-22)30-23-24(28(36)33(27(23)35)18-11-8-7-9-12-18)31-21-14-10-13-19(25(21)34)26(29-3)32(4)5/h7-16,31,34-36H,6H2,1-5H3/b29-26-,30-20+.
What are the key properties of 3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1-phenylpyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide?
3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1-phenylpyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide has a molecular weight of 501.59 g/mol, XLogP of 5.71, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1-phenylpyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide is sourced from PubChem (CID 136611299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).