3-[[2-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-7-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide

C23H27N3O5 — CID 163200853

IUPAC3-[[2-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-7-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC2C(=O)C(=O)C2NC2c3occc3CCC2(C)C)c1O
InChIInChI=1S/C23H27N3O5/c1-23(2)10-8-12-9-11-31-20(12)21(23)25-16-15(18(28)19(16)29)24-14-7-5-6-13(17(14)27)22(30)26(3)4/h5-7,9,11,15-16,21,24-25,27H,8,10H2,1-4H3
InChIKeyYDWHCNJTFOACRU-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.29
Rot. Bonds5

About 3-[[2-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-7-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-7-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 163200853) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[[2-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-7-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-7-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID163200853
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name3-[[2-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-7-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC2C(=O)C(=O)C2NC2c3occc3CCC2(C)C)c1O
InChIInChI=1S/C23H27N3O5/c1-23(2)10-8-12-9-11-31-20(12)21(23)25-16-15(18(28)19(16)29)24-14-7-5-6-13(17(14)27)22(30)26(3)4/h5-7,9,11,15-16,21,24-25,27H,8,10H2,1-4H3
InChIKeyYDWHCNJTFOACRU-UHFFFAOYSA-N
XLogP2.29
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Navarixin Anhydrous
CID 9865554
(R)-3-(2-(1-(furan-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 10150526
(R)-3-(2-(1-(4-ethylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 10237849
3-[[3-[(Dimethylamino)carbonyl]-2-hydroxyphenyl]amino]-4-[[(R)-1-(4-isopropylfuran-2-YL)propyl]amino]cyclobut-3-ene-1,2-dione
CID 10310100
3-(2-((R)-1-(4-sec-butylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 44440865
(R)-3-(3,4-dioxo-2-(1-(4-(pentan-3-yl)furan-2-yl)propylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 44440866
3-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 88545431
(R)-2-hydroxy-3-(2-(1-(4-isopropylfuran-2-yl)ethylamino)-3,4-dioxocyclobut-1-enylamino)-N,N-dimethylbenzamide
CID 9978981
(R)-3-(2-(1-(4-cyclohexylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 10027494
(S)-3-(2-(2,2-difluoro-1-(5-methylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 10127252
(R)-2-hydroxy-N,N-dimethyl-3-(2-(1-(4-methylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)benzamide
CID 10150721
(S)-3-(2-(2,2-difluoro-1-(4-methylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 10194831

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-7-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-7-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 163200853) is 3-[[2-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-7-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-7-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-7-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(NC2C(=O)C(=O)C2NC2c3occc3CCC2(C)C)c1O.
What is the InChIKey of 3-[[2-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-7-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is YDWHCNJTFOACRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-23(2)10-8-12-9-11-31-20(12)21(23)25-16-15(18(28)19(16)29)24-14-7-5-6-13(17(14)27)22(30)26(3)4/h5-7,9,11,15-16,21,24-25,27H,8,10H2,1-4H3.
What are the key properties of 3-[[2-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-7-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[2-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-7-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 425.49 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-7-yl)amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 163200853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).