3-[amino-[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C19H20N4O5 — CID 142810453

IUPAC3-[amino-[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCc1ccc(CNc2c(N(N)c3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)o1
InChIInChI=1S/C19H20N4O5/c1-10-7-8-11(28-10)9-21-14-15(18(26)17(14)25)23(20)13-6-4-5-12(16(13)24)19(27)22(2)3/h4-8,21,24H,9,20H2,1-3H3
InChIKeyYJSFQHTYPXOVBZ-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.22
Rot. Bonds6

About 3-[amino-[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[amino-[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 142810453) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is 3-[amino-[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[amino-[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID142810453
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name3-[amino-[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCc1ccc(CNc2c(N(N)c3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)o1
InChIInChI=1S/C19H20N4O5/c1-10-7-8-11(28-10)9-21-14-15(18(26)17(14)25)23(20)13-6-4-5-12(16(13)24)19(27)22(2)3/h4-8,21,24H,9,20H2,1-3H3
InChIKeyYJSFQHTYPXOVBZ-UHFFFAOYSA-N
XLogP1.22
TPSA129.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142857087
N,N-dimethyl-3-[[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 163530284
3-hydroxy-N,N-dimethyl-4-[[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]pyridine-2-carboxamide
CID 70833686
3-amino-2-[(5-methylfuran-2-yl)methylamino]benzamide
CID 112578801
2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 142856943
2-chloro-N,N-dimethyl-5-[(5-methylfuran-2-yl)methylamino]benzamide
CID 43709786
4-amino-N,N-dimethyl-3-[(5-methylfuran-2-yl)methylamino]benzamide
CID 63358984
2-amino-3-[(5-methylfuran-2-yl)methylamino]benzamide
CID 113332915
3-[[3,4-dioxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-methylpropane
CID 142180289
3-[amino-[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142883634
2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 163932989
3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736015

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[amino-[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 142810453) is 3-[amino-[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[amino-[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[amino-[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is Cc1ccc(CNc2c(N(N)c3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)o1.
What is the InChIKey of 3-[amino-[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is YJSFQHTYPXOVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-10-7-8-11(28-10)9-21-14-15(18(26)17(14)25)23(20)13-6-4-5-12(16(13)24)19(27)22(2)3/h4-8,21,24H,9,20H2,1-3H3.
What are the key properties of 3-[amino-[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[amino-[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 384.39 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 142810453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).