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

C22H27N5O4 — CID 136610138

IUPAC3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide
SMILESCC/C(=N\c1c(O)[nH]c(O)c1Nc1cccc(/C(=N/C)N(C)C)c1O)c1ccc(C)o1
InChIInChI=1S/C22H27N5O4/c1-6-14(16-11-10-12(2)31-16)24-17-18(22(30)26-21(17)29)25-15-9-7-8-13(19(15)28)20(23-3)27(4)5/h7-11,25-26,28-30H,6H2,1-5H3/b23-20-,24-14+
InChIKeySOBQSBVVAPSWPD-WYCMZUGJSA-N
MW425.49 g/mol
LogP4.25
Rot. Bonds6

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

3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide (PubChem CID 136610138) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide.

Molecular Properties

Compound Name3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide
PubChem CID136610138
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide
SMILESCC/C(=N\c1c(O)[nH]c(O)c1Nc1cccc(/C(=N/C)N(C)C)c1O)c1ccc(C)o1
InChIInChI=1S/C22H27N5O4/c1-6-14(16-11-10-12(2)31-16)24-17-18(22(30)26-21(17)29)25-15-9-7-8-13(19(15)28)20(23-3)27(4)5/h7-11,25-26,28-30H,6H2,1-5H3/b23-20-,24-14+
InChIKeySOBQSBVVAPSWPD-WYCMZUGJSA-N
XLogP4.25
TPSA129.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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]-1-phenylpyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide
CID 136611299
2-hydroxy-N,N,N',3-tetramethylbenzenecarboximidamide;propane
CID 143076718
3-[[1-benzyl-4-[1-(furan-2-yl)propylideneamino]-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 91340628
N-[1-(2-hydroxyphenyl)propylideneamino]-5-methylfuran-2-carboxamide
CID 868759
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-[(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-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide
CID 142883388
ethane;3-[[5-(ethylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;propane
CID 142262584
2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide;2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 158235330
2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]benzamide
CID 58597672
2-methyl-N-[1-(5-methylfuran-2-yl)propylideneamino]furan-3-carboxamide
CID 842534
3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione
CID 58418578

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide?
The IUPAC name of 3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide (CID 136610138) is 3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1H-pyrrol-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]-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide?
The canonical SMILES for 3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide is CC/C(=N\c1c(O)[nH]c(O)c1Nc1cccc(/C(=N/C)N(C)C)c1O)c1ccc(C)o1.
What is the InChIKey of 3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide?
The InChIKey is SOBQSBVVAPSWPD-WYCMZUGJSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-6-14(16-11-10-12(2)31-16)24-17-18(22(30)26-21(17)29)25-15-9-7-8-13(19(15)28)20(23-3)27(4)5/h7-11,25-26,28-30H,6H2,1-5H3/b23-20-,24-14+.
What are the key properties of 3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide?
3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide has a molecular weight of 425.49 g/mol, XLogP of 4.25, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide is sourced from PubChem (CID 136610138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).