ethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate

C25H29N3O5 — CID 24793793

IUPACethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(OCC)cc4)c3C2=O)CC1
InChIInChI=1S/C25H29N3O5/c1-3-32-20-10-8-18(9-11-20)26-23(29)21-7-5-6-17-16-28(24(30)22(17)21)19-12-14-27(15-13-19)25(31)33-4-2/h5-11,19H,3-4,12-16H2,1-2H3,(H,26,29)
InChIKeyYPCPQHMNOJSJEY-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.91
Rot. Bonds6

About ethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate

ethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (PubChem CID 24793793) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is ethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
PubChem CID24793793
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Nameethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(OCC)cc4)c3C2=O)CC1
InChIInChI=1S/C25H29N3O5/c1-3-32-20-10-8-18(9-11-20)26-23(29)21-7-5-6-17-16-28(24(30)22(17)21)19-12-14-27(15-13-19)25(31)33-4-2/h5-11,19H,3-4,12-16H2,1-2H3,(H,26,29)
InChIKeyYPCPQHMNOJSJEY-UHFFFAOYSA-N
XLogP3.91
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Etomidoline
CID 3309
2-(4-Methoxy-phenyl)-2,3-dihydro-isoindol-1-one
CID 829359
Amphotalide
CID 71806
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 721269
(4S)-4-amino-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(4-phenoxyphenyl)pentanamide
CID 24901643
4-[[[2-(4-methoxyphenyl)-3-oxo-1H-isoindol-4-yl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester
CID 5307705
2-(3-fluorophenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
CID 10506729
2-(4-methylphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
CID 10530491
2-(4-hydroxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
CID 10674055
2-[4-(dimethylamino)phenyl]-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
CID 10674564
2-(4-hydroxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
CID 10721568
2-(4-ethoxyphenyl)-1H-isoindole-1,3(2H)-dione
CID 709445

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate (CID 24793793) is ethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(OCC)cc4)c3C2=O)CC1.
What is the InChIKey of ethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is YPCPQHMNOJSJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-3-32-20-10-8-18(9-11-20)26-23(29)21-7-5-6-17-16-28(24(30)22(17)21)19-12-14-27(15-13-19)25(31)33-4-2/h5-11,19H,3-4,12-16H2,1-2H3,(H,26,29).
What are the key properties of ethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24793793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).