3-[[1-benzyl-4-[1-(furan-2-yl)propylideneamino]-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C27H28N4O5 — CID 91340628

IUPAC3-[[1-benzyl-4-[1-(furan-2-yl)propylideneamino]-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC/C(=N\c1c(Nc2cccc(C(=O)N(C)C)c2O)c(O)n(Cc2ccccc2)c1O)c1ccco1
InChIInChI=1S/C27H28N4O5/c1-4-19(21-14-9-15-36-21)28-22-23(27(35)31(26(22)34)16-17-10-6-5-7-11-17)29-20-13-8-12-18(24(20)32)25(33)30(2)3/h5-15,29,32,34-35H,4,16H2,1-3H3/b28-19+
InChIKeyVEUWIJZYURROBB-TURZUDJPSA-N
MW488.54 g/mol
LogP5.22
Rot. Bonds8

About 3-[[1-benzyl-4-[1-(furan-2-yl)propylideneamino]-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[1-benzyl-4-[1-(furan-2-yl)propylideneamino]-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 91340628) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 3-[[1-benzyl-4-[1-(furan-2-yl)propylideneamino]-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[1-benzyl-4-[1-(furan-2-yl)propylideneamino]-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID91340628
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name3-[[1-benzyl-4-[1-(furan-2-yl)propylideneamino]-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC/C(=N\c1c(Nc2cccc(C(=O)N(C)C)c2O)c(O)n(Cc2ccccc2)c1O)c1ccco1
InChIInChI=1S/C27H28N4O5/c1-4-19(21-14-9-15-36-21)28-22-23(27(35)31(26(22)34)16-17-10-6-5-7-11-17)29-20-13-8-12-18(24(20)32)25(33)30(2)3/h5-15,29,32,34-35H,4,16H2,1-3H3/b28-19+
InChIKeyVEUWIJZYURROBB-TURZUDJPSA-N
XLogP5.22
TPSA123.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.22
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'}

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Related Compounds

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
3-[[1-ethyl-4-(furan-2-ylmethylideneamino)-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 91430544
3-[1-(furan-2-yl)propylideneamino]-4-(2-hydroxyanilino)-1-methylpyrrole-2,5-diol
CID 91111495
3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1-phenylpyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide
CID 136611299
3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142262465
3-[[2-[[(1S)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736186
3-[[3,4-dioxo-2-(1-phenylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10294828
3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329
lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide
CID 142180198
3-[[4-(cyclohexen-1-ylamino)-1-ethyl-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 90992660
3-[[2,5-dihydroxy-4-[1-(5-methylfuran-2-yl)propylideneamino]-1H-pyrrol-3-yl]amino]-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide
CID 136610138

Frequently Asked Questions

What is the IUPAC name of 3-[[1-benzyl-4-[1-(furan-2-yl)propylideneamino]-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[1-benzyl-4-[1-(furan-2-yl)propylideneamino]-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 91340628) is 3-[[1-benzyl-4-[1-(furan-2-yl)propylideneamino]-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[1-benzyl-4-[1-(furan-2-yl)propylideneamino]-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[1-benzyl-4-[1-(furan-2-yl)propylideneamino]-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CC/C(=N\c1c(Nc2cccc(C(=O)N(C)C)c2O)c(O)n(Cc2ccccc2)c1O)c1ccco1.
What is the InChIKey of 3-[[1-benzyl-4-[1-(furan-2-yl)propylideneamino]-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is VEUWIJZYURROBB-TURZUDJPSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-4-19(21-14-9-15-36-21)28-22-23(27(35)31(26(22)34)16-17-10-6-5-7-11-17)29-20-13-8-12-18(24(20)32)25(33)30(2)3/h5-15,29,32,34-35H,4,16H2,1-3H3/b28-19+.
What are the key properties of 3-[[1-benzyl-4-[1-(furan-2-yl)propylideneamino]-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[1-benzyl-4-[1-(furan-2-yl)propylideneamino]-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 488.54 g/mol, XLogP of 5.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-benzyl-4-[1-(furan-2-yl)propylideneamino]-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 91340628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).