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

C20H22N4O5 — CID 91430544

IUPAC3-[[1-ethyl-4-(furan-2-ylmethylideneamino)-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCn1c(O)c(/N=C/c2ccco2)c(Nc2cccc(C(=O)N(C)C)c2O)c1O
InChIInChI=1S/C20H22N4O5/c1-4-24-19(27)15(21-11-12-7-6-10-29-12)16(20(24)28)22-14-9-5-8-13(17(14)25)18(26)23(2)3/h5-11,22,25,27-28H,4H2,1-3H3/b21-11+
InChIKeyDTJGSDCEKRXEKN-SRZZPIQSSA-N
MW398.42 g/mol
LogP3.41
Rot. Bonds6

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

3-[[1-ethyl-4-(furan-2-ylmethylideneamino)-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 91430544) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3-[[1-ethyl-4-(furan-2-ylmethylideneamino)-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[1-ethyl-4-(furan-2-ylmethylideneamino)-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID91430544
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name3-[[1-ethyl-4-(furan-2-ylmethylideneamino)-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCn1c(O)c(/N=C/c2ccco2)c(Nc2cccc(C(=O)N(C)C)c2O)c1O
InChIInChI=1S/C20H22N4O5/c1-4-24-19(27)15(21-11-12-7-6-10-29-12)16(20(24)28)22-14-9-5-8-13(17(14)25)18(26)23(2)3/h5-11,22,25,27-28H,4H2,1-3H3/b21-11+
InChIKeyDTJGSDCEKRXEKN-SRZZPIQSSA-N
XLogP3.41
TPSA123.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.41
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-4-[1-(furan-2-yl)propylideneamino]-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 91340628
3-[[4-(cyclohexen-1-ylamino)-1-ethyl-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 90992660
3-[[1-benzyl-2,5-dihydroxy-4-(3-methylbutan-2-ylideneamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 90699761
3-[[2-[[(1S)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736186
ethane;3-[[5-(ethylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;propane
CID 142262584
lithium [2-[3-(dimethylcarbamoyl)-2-hydroxyanilino]-3,4-dioxocyclobuten-1-yl]-[1-(furan-2-yl)propyl]azanide
CID 142180198
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-[[3,4-dioxo-2-(pent-1-en-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10291137
3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329
3-[[2-cyclohexyl-5-[1-(furan-2-yl)propylamino]-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772652
3-[[2-[1-(furan-2-yl)propylamino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810376
ethane;3-[[2-(furan-2-ylmethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180440

Frequently Asked Questions

What is the IUPAC name of 3-[[1-ethyl-4-(furan-2-ylmethylideneamino)-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[1-ethyl-4-(furan-2-ylmethylideneamino)-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 91430544) is 3-[[1-ethyl-4-(furan-2-ylmethylideneamino)-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[1-ethyl-4-(furan-2-ylmethylideneamino)-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[1-ethyl-4-(furan-2-ylmethylideneamino)-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CCn1c(O)c(/N=C/c2ccco2)c(Nc2cccc(C(=O)N(C)C)c2O)c1O.
What is the InChIKey of 3-[[1-ethyl-4-(furan-2-ylmethylideneamino)-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is DTJGSDCEKRXEKN-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-4-24-19(27)15(21-11-12-7-6-10-29-12)16(20(24)28)22-14-9-5-8-13(17(14)25)18(26)23(2)3/h5-11,22,25,27-28H,4H2,1-3H3/b21-11+.
What are the key properties of 3-[[1-ethyl-4-(furan-2-ylmethylideneamino)-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[1-ethyl-4-(furan-2-ylmethylideneamino)-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 398.42 g/mol, XLogP of 3.41, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-ethyl-4-(furan-2-ylmethylideneamino)-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 91430544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).