4-[4-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide

C19H18N4O4 — CID 138743717

IUPAC4-[4-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(Nc3c(N(C)C)c(=O)c3=O)cc2)ccn1
InChIInChI=1S/C19H18N4O4/c1-20-19(26)14-10-13(8-9-21-14)27-12-6-4-11(5-7-12)22-15-16(23(2)3)18(25)17(15)24/h4-10,22H,1-3H3,(H,20,26)
InChIKeyMXMHJHAGIRTRIP-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.64
Rot. Bonds6

About 4-[4-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 138743717) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 4-[4-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID138743717
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name4-[4-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(Nc3c(N(C)C)c(=O)c3=O)cc2)ccn1
InChIInChI=1S/C19H18N4O4/c1-20-19(26)14-10-13(8-9-21-14)27-12-6-4-11(5-7-12)22-15-16(23(2)3)18(25)17(15)24/h4-10,22H,1-3H3,(H,20,26)
InChIKeyMXMHJHAGIRTRIP-UHFFFAOYSA-N
XLogP1.64
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 134274677
N-methyl-4-[4-[[2-[4-methyl-3-(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]phenoxy]pyridine-2-carboxamide
CID 159662524
4-[4-[[2-(2-fluoro-5-methylanilino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743714
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
4-[4-[N-carbamoyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]phenoxy]-N-methylpyridine-2-carboxamide
CID 23614583
4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 21037270
N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
CID 141473965
ethyl N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 138110037
4-[4-(2,2-dicyanoethenylamino)phenoxy]-N-methylpyridine-2-carboxamide
CID 168541218
4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 46842980
4-[4-(1-aminoethenyl)phenoxy]-N-methylpyridine-2-carboxamide
CID 142886612
2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetic acid
CID 61395400

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide (CID 138743717) is 4-[4-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(Nc3c(N(C)C)c(=O)c3=O)cc2)ccn1.
What is the InChIKey of 4-[4-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is MXMHJHAGIRTRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-20-19(26)14-10-13(8-9-21-14)27-12-6-4-11(5-7-12)22-15-16(23(2)3)18(25)17(15)24/h4-10,22H,1-3H3,(H,20,26).
What are the key properties of 4-[4-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 366.38 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 138743717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).