ethyl 1-[4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate

C26H31N3O5 — CID 42663516

IUPACethyl 1-[4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(NC3c4ccccc4C(=O)N3CCOC)cc2)C1
InChIInChI=1S/C26H31N3O5/c1-3-34-26(32)19-7-6-14-28(17-19)24(30)18-10-12-20(13-11-18)27-23-21-8-4-5-9-22(21)25(31)29(23)15-16-33-2/h4-5,8-13,19,23,27H,3,6-7,14-17H2,1-2H3
InChIKeyNEGCAKFEHDGFTE-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.31
Rot. Bonds8

About ethyl 1-[4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate

ethyl 1-[4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate (PubChem CID 42663516) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl 1-[4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate
PubChem CID42663516
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Nameethyl 1-[4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(NC3c4ccccc4C(=O)N3CCOC)cc2)C1
InChIInChI=1S/C26H31N3O5/c1-3-34-26(32)19-7-6-14-28(17-19)24(30)18-10-12-20(13-11-18)27-23-21-8-4-5-9-22(21)25(31)29(23)15-16-33-2/h4-5,8-13,19,23,27H,3,6-7,14-17H2,1-2H3
InChIKeyNEGCAKFEHDGFTE-UHFFFAOYSA-N
XLogP3.31
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

(3S)-2-(2-methoxyethyl)-3-[4-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 7307023
ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate
CID 3582866
N-ethoxy-4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42765872
3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 42663529
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propylbenzamide
CID 42663508
3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 4645496
ethyl 1-[4-(phenylcarbamoylamino)benzoyl]piperidine-3-carboxylate
CID 51250741
2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 3944316
3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-ethoxypropyl)-3H-isoindol-1-one
CID 42663449
3-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 3546443
ethyl (3S)-1-[4-(phenoxycarbonylamino)benzoyl]piperidine-3-carboxylate
CID 156780894

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate (CID 42663516) is ethyl 1-[4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(NC3c4ccccc4C(=O)N3CCOC)cc2)C1.
What is the InChIKey of ethyl 1-[4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate?
The InChIKey is NEGCAKFEHDGFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-3-34-26(32)19-7-6-14-28(17-19)24(30)18-10-12-20(13-11-18)27-23-21-8-4-5-9-22(21)25(31)29(23)15-16-33-2/h4-5,8-13,19,23,27H,3,6-7,14-17H2,1-2H3.
What are the key properties of ethyl 1-[4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate?
ethyl 1-[4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42663516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).