[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate

C27H26N2O5 — CID 27890892

IUPAC[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C27H26N2O5/c1-17-9-8-10-18(2)26(17)28-23(30)15-29(3)24(31)16-33-27(32)25-19-11-4-6-13-21(19)34-22-14-7-5-12-20(22)25/h4-14,25H,15-16H2,1-3H3,(H,28,30)
InChIKeyREHVFMZSKAJPRU-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.18
Rot. Bonds6

About [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate (PubChem CID 27890892) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate
PubChem CID27890892
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C27H26N2O5/c1-17-9-8-10-18(2)26(17)28-23(30)15-29(3)24(31)16-33-27(32)25-19-11-4-6-13-21(19)34-22-14-7-5-12-20(22)25/h4-14,25H,15-16H2,1-3H3,(H,28,30)
InChIKeyREHVFMZSKAJPRU-UHFFFAOYSA-N
XLogP4.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate with MolForge

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Related Compounds

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290835
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9347734
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289378
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-9H-xanthene-9-carboxamide
CID 26899017
N-(2,6-dimethylphenyl)-2-[methyl-[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 9437519
3-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbutanamide;hydrochloride
CID 119683128
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198407
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341213
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55401857
4-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbutanamide
CID 119267877
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624897
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(2-methylphenoxy)propanamide
CID 9437503

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate (CID 27890892) is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate is Cc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The InChIKey is REHVFMZSKAJPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-17-9-8-10-18(2)26(17)28-23(30)15-29(3)24(31)16-33-27(32)25-19-11-4-6-13-21(19)34-22-14-7-5-12-20(22)25/h4-14,25H,15-16H2,1-3H3,(H,28,30).
What are the key properties of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 27890892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).