3-[[1-benzyl-2,5-dihydroxy-4-(3-methylbutan-2-ylideneamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C25H30N4O4 — CID 90699761

IUPAC3-[[1-benzyl-2,5-dihydroxy-4-(3-methylbutan-2-ylideneamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESC/C(=N\c1c(Nc2cccc(C(=O)N(C)C)c2O)c(O)n(Cc2ccccc2)c1O)C(C)C
InChIInChI=1S/C25H30N4O4/c1-15(2)16(3)26-20-21(25(33)29(24(20)32)14-17-10-7-6-8-11-17)27-19-13-9-12-18(22(19)30)23(31)28(4)5/h6-13,15,27,30,32-33H,14H2,1-5H3/b26-16+
InChIKeyHRMAMKCUVNIJLP-WGOQTCKBSA-N
MW450.54 g/mol
LogP4.85
Rot. Bonds7

About 3-[[1-benzyl-2,5-dihydroxy-4-(3-methylbutan-2-ylideneamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[1-benzyl-2,5-dihydroxy-4-(3-methylbutan-2-ylideneamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 90699761) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-[[1-benzyl-2,5-dihydroxy-4-(3-methylbutan-2-ylideneamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[1-benzyl-2,5-dihydroxy-4-(3-methylbutan-2-ylideneamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID90699761
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name3-[[1-benzyl-2,5-dihydroxy-4-(3-methylbutan-2-ylideneamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESC/C(=N\c1c(Nc2cccc(C(=O)N(C)C)c2O)c(O)n(Cc2ccccc2)c1O)C(C)C
InChIInChI=1S/C25H30N4O4/c1-15(2)16(3)26-20-21(25(33)29(24(20)32)14-17-10-7-6-8-11-17)27-19-13-9-12-18(22(19)30)23(31)28(4)5/h6-13,15,27,30,32-33H,14H2,1-5H3/b26-16+
InChIKeyHRMAMKCUVNIJLP-WGOQTCKBSA-N
XLogP4.85
TPSA110.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[[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-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142262465
3-[[1-ethyl-4-(furan-2-ylmethylideneamino)-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 91430544
3-[[3,4-dioxo-2-(1-phenylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10294828
3-[[1-benzyl-4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142234218
3-[[2-benzyl-3,6-dioxo-5-(1-phenylpropylamino)-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772629
3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329
2-hydroxy-N,N-dimethyl-3-[[2-(4-methylpentan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 10269833
3-[[4-(cyclohexen-1-ylamino)-1-ethyl-2,5-dihydroxypyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 90992660
2-hydroxy-3-[[5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-N,N-dimethylbenzamide
CID 59996717
3-[[2-benzyl-3,6-dioxo-5-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 59996846

Frequently Asked Questions

What is the IUPAC name of 3-[[1-benzyl-2,5-dihydroxy-4-(3-methylbutan-2-ylideneamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[1-benzyl-2,5-dihydroxy-4-(3-methylbutan-2-ylideneamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 90699761) is 3-[[1-benzyl-2,5-dihydroxy-4-(3-methylbutan-2-ylideneamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[1-benzyl-2,5-dihydroxy-4-(3-methylbutan-2-ylideneamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[1-benzyl-2,5-dihydroxy-4-(3-methylbutan-2-ylideneamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is C/C(=N\c1c(Nc2cccc(C(=O)N(C)C)c2O)c(O)n(Cc2ccccc2)c1O)C(C)C.
What is the InChIKey of 3-[[1-benzyl-2,5-dihydroxy-4-(3-methylbutan-2-ylideneamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is HRMAMKCUVNIJLP-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-15(2)16(3)26-20-21(25(33)29(24(20)32)14-17-10-7-6-8-11-17)27-19-13-9-12-18(22(19)30)23(31)28(4)5/h6-13,15,27,30,32-33H,14H2,1-5H3/b26-16+.
What are the key properties of 3-[[1-benzyl-2,5-dihydroxy-4-(3-methylbutan-2-ylideneamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[1-benzyl-2,5-dihydroxy-4-(3-methylbutan-2-ylideneamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 450.54 g/mol, XLogP of 4.85, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-benzyl-2,5-dihydroxy-4-(3-methylbutan-2-ylideneamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 90699761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).