3-anilino-4-[2-[4-(phenoxymethyl)piperidin-1-yl]ethylamino]cyclobut-3-ene-1,2-dione

C24H27N3O3 — CID 11327200

IUPAC3-anilino-4-[2-[4-(phenoxymethyl)piperidin-1-yl]ethylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCN2CCC(COc3ccccc3)CC2)c(Nc2ccccc2)c1=O
InChIInChI=1S/C24H27N3O3/c28-23-21(22(24(23)29)26-19-7-3-1-4-8-19)25-13-16-27-14-11-18(12-15-27)17-30-20-9-5-2-6-10-20/h1-10,18,25-26H,11-17H2
InChIKeyWJNUYPWJAJTQNP-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.23
Rot. Bonds9

About 3-anilino-4-[2-[4-(phenoxymethyl)piperidin-1-yl]ethylamino]cyclobut-3-ene-1,2-dione

3-anilino-4-[2-[4-(phenoxymethyl)piperidin-1-yl]ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 11327200) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-anilino-4-[2-[4-(phenoxymethyl)piperidin-1-yl]ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-anilino-4-[2-[4-(phenoxymethyl)piperidin-1-yl]ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID11327200
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name3-anilino-4-[2-[4-(phenoxymethyl)piperidin-1-yl]ethylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCN2CCC(COc3ccccc3)CC2)c(Nc2ccccc2)c1=O
InChIInChI=1S/C24H27N3O3/c28-23-21(22(24(23)29)26-19-7-3-1-4-8-19)25-13-16-27-14-11-18(12-15-27)17-30-20-9-5-2-6-10-20/h1-10,18,25-26H,11-17H2
InChIKeyWJNUYPWJAJTQNP-UHFFFAOYSA-N
XLogP3.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-anilino-4-[2-[4-(phenoxymethyl)piperidin-1-yl]ethylamino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-[2-(1-benzylpiperidin-4-yl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 11646798
1-ethyl-4-(phenoxymethyl)piperidine
CID 91434819
1-benzyl-4-(phenoxymethyl)piperidine
CID 18919890
4-(phenoxymethyl)-N-phenylpiperidine-1-carboxamide
CID 110638783
2-[2-[4-(phenoxymethyl)piperidin-1-yl]ethyl]pyridine
CID 146123829
cyclopropylmethoxybenzene
CID 12712156
4-[2-oxo-3-[2-[4-(phenoxymethyl)piperidin-1-yl]ethyl]imidazolidin-1-yl]benzonitrile
CID 22390814
5-hydroxy-N-methyl-N-[2-[4-(phenoxymethyl)piperidin-1-yl]ethyl]-2,3-dihydroindole-1-carboxamide
CID 22390856
3-[6-[4-(2-morpholin-4-ylethoxy)phenoxy]hexylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 11533318
2-hydroxy-1-[4-(phenoxymethyl)piperidin-1-yl]ethanone
CID 100667514
cyclohexylmethoxybenzene
CID 14399287
N-[2-(4-ethoxypiperidin-1-yl)ethyl]aniline
CID 61216518

Frequently Asked Questions

What is the IUPAC name of 3-anilino-4-[2-[4-(phenoxymethyl)piperidin-1-yl]ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-anilino-4-[2-[4-(phenoxymethyl)piperidin-1-yl]ethylamino]cyclobut-3-ene-1,2-dione (CID 11327200) is 3-anilino-4-[2-[4-(phenoxymethyl)piperidin-1-yl]ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-anilino-4-[2-[4-(phenoxymethyl)piperidin-1-yl]ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-anilino-4-[2-[4-(phenoxymethyl)piperidin-1-yl]ethylamino]cyclobut-3-ene-1,2-dione is O=c1c(NCCN2CCC(COc3ccccc3)CC2)c(Nc2ccccc2)c1=O.
What is the InChIKey of 3-anilino-4-[2-[4-(phenoxymethyl)piperidin-1-yl]ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is WJNUYPWJAJTQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c28-23-21(22(24(23)29)26-19-7-3-1-4-8-19)25-13-16-27-14-11-18(12-15-27)17-30-20-9-5-2-6-10-20/h1-10,18,25-26H,11-17H2.
What are the key properties of 3-anilino-4-[2-[4-(phenoxymethyl)piperidin-1-yl]ethylamino]cyclobut-3-ene-1,2-dione?
3-anilino-4-[2-[4-(phenoxymethyl)piperidin-1-yl]ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 405.50 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-4-[2-[4-(phenoxymethyl)piperidin-1-yl]ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11327200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).