2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-[(2R)-oxolan-2-yl]methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide

C23H27N3O6 — CID 129012348

IUPAC2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-[(2R)-oxolan-2-yl]methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide
SMILESCc1ccc(C(NC2C(=O)C(=O)C2Nc2cccc(C(=O)N(C)C)c2O)[C@H]2CCCO2)o1
InChIInChI=1S/C23H27N3O6/c1-12-9-10-16(32-12)17(15-8-5-11-31-15)25-19-18(21(28)22(19)29)24-14-7-4-6-13(20(14)27)23(30)26(2)3/h4,6-7,9-10,15,17-19,24-25,27H,5,8,11H2,1-3H3/t15-,17?,18?,19?/m1/s1
InChIKeyFUYIWDWZOHTRJO-XZTPIBBXSA-N
MW441.48 g/mol
LogP1.81
Rot. Bonds7

About 2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-[(2R)-oxolan-2-yl]methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide

2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-[(2R)-oxolan-2-yl]methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide (PubChem CID 129012348) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-[(2R)-oxolan-2-yl]methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-[(2R)-oxolan-2-yl]methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide
PubChem CID129012348
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-[(2R)-oxolan-2-yl]methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide
SMILESCc1ccc(C(NC2C(=O)C(=O)C2Nc2cccc(C(=O)N(C)C)c2O)[C@H]2CCCO2)o1
InChIInChI=1S/C23H27N3O6/c1-12-9-10-16(32-12)17(15-8-5-11-31-15)25-19-18(21(28)22(19)29)24-14-7-4-6-13(20(14)27)23(30)26(2)3/h4,6-7,9-10,15,17-19,24-25,27H,5,8,11H2,1-3H3/t15-,17?,18?,19?/m1/s1
InChIKeyFUYIWDWZOHTRJO-XZTPIBBXSA-N
XLogP1.81
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

3-[[2-[[[3-(fluoromethyl)oxetan-3-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 118797753
3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736015
3-[[2-[[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 71526251
methyl (2R)-1-[2-hydroxy-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate
CID 118797758
6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide
CID 118797786
tert-butyl (2R)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzoyl]pyrrolidine-2-carboxylate
CID 118797757
3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329
(5-methylfuran-2-yl)-(oxolan-2-yl)methanol
CID 123810880
3-[[2-[[(1S)-2,2-difluoro-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142856743
2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]benzamide
CID 58597672
6-chloro-2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobutyl]amino]benzenesulfonamide
CID 118797767
3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772773

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-[(2R)-oxolan-2-yl]methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide?
The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-[(2R)-oxolan-2-yl]methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide (CID 129012348) is 2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-[(2R)-oxolan-2-yl]methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide.
What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-[(2R)-oxolan-2-yl]methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide?
The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-[(2R)-oxolan-2-yl]methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide is Cc1ccc(C(NC2C(=O)C(=O)C2Nc2cccc(C(=O)N(C)C)c2O)[C@H]2CCCO2)o1.
What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-[(2R)-oxolan-2-yl]methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide?
The InChIKey is FUYIWDWZOHTRJO-XZTPIBBXSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-12-9-10-16(32-12)17(15-8-5-11-31-15)25-19-18(21(28)22(19)29)24-14-7-4-6-13(20(14)27)23(30)26(2)3/h4,6-7,9-10,15,17-19,24-25,27H,5,8,11H2,1-3H3/t15-,17?,18?,19?/m1/s1.
What are the key properties of 2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-[(2R)-oxolan-2-yl]methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide?
2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-[(2R)-oxolan-2-yl]methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide has a molecular weight of 441.48 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N,N-dimethyl-3-[[2-[[(5-methylfuran-2-yl)-[(2R)-oxolan-2-yl]methyl]amino]-3,4-dioxocyclobutyl]amino]benzamide is sourced from PubChem (CID 129012348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).