2-ethyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one

C23H29N3O2 — CID 3309

💊View drug profile → etomidoline
IUPAC2-ethyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one
SMILESCCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C23H29N3O2/c1-2-26-22(20-8-4-5-9-21(20)23(26)27)24-18-10-12-19(13-11-18)28-17-16-25-14-6-3-7-15-25/h4-5,8-13,22,24H,2-3,6-7,14-17H2,1H3
InChIKeyITIONVBQFUNVJV-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.14
Rot. Bonds7

About 2-ethyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one

2-ethyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one (PubChem CID 3309) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-ethyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-ethyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one
PubChem CID3309
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name2-ethyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one
SMILESCCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C23H29N3O2/c1-2-26-22(20-8-4-5-9-21(20)23(26)27)24-18-10-12-19(13-11-18)28-17-16-25-14-6-3-7-15-25/h4-5,8-13,22,24H,2-3,6-7,14-17H2,1H3
InChIKeyITIONVBQFUNVJV-UHFFFAOYSA-N
XLogP4.14
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)-1H-isoindole-1,3(2H)-dione hydrobromide (1:1)
CID 107966
Nan 190
CID 4431
N-(4-(4-Chlorophenoxy)-anilinomethyl)-phthalimide
CID 308393
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
5-(2-fluoroethoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one
CID 25266341
2-[3-(dimethylamino)-4-methoxyphenyl]-3H-isoindol-1-one
CID 25267017
5-(3-fluoropropoxy)-2-[4-(methylamino)phenyl]-3H-isoindol-1-one
CID 25267383
2-(4-Methoxy-phenyl)-2,3-dihydro-isoindol-1-one
CID 829359
2-(4-methoxyphenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
CID 10578715

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one?
The IUPAC name of 2-ethyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one (CID 3309) is 2-ethyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one.
What is the SMILES notation for 2-ethyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one?
The canonical SMILES for 2-ethyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one is CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of 2-ethyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one?
The InChIKey is ITIONVBQFUNVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-2-26-22(20-8-4-5-9-21(20)23(26)27)24-18-10-12-19(13-11-18)28-17-16-25-14-6-3-7-15-25/h4-5,8-13,22,24H,2-3,6-7,14-17H2,1H3.
What are the key properties of 2-ethyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one?
2-ethyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one has a molecular weight of 379.50 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[4-(2-piperidin-1-ylethoxy)anilino]-3H-isoindol-1-one is sourced from PubChem (CID 3309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).