5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile

C22H30N6O2 — CID 177301092

IUPAC5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1cc(NC2CCC(=O)NC2=O)ccc1N1CCN(CC2CCNCC2)CC1
InChIInChI=1S/C22H30N6O2/c23-14-17-13-18(25-19-2-4-21(29)26-22(19)30)1-3-20(17)28-11-9-27(10-12-28)15-16-5-7-24-8-6-16/h1,3,13,16,19,24-25H,2,4-12,15H2,(H,26,29,30)
InChIKeyVLLKXDPHKOIVBG-UHFFFAOYSA-N
MW410.52 g/mol
LogP0.90
Rot. Bonds5

About 5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile

5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile (PubChem CID 177301092) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile
PubChem CID177301092
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1cc(NC2CCC(=O)NC2=O)ccc1N1CCN(CC2CCNCC2)CC1
InChIInChI=1S/C22H30N6O2/c23-14-17-13-18(25-19-2-4-21(29)26-22(19)30)1-3-20(17)28-11-9-27(10-12-28)15-16-5-7-24-8-6-16/h1,3,13,16,19,24-25H,2,4-12,15H2,(H,26,29,30)
InChIKeyVLLKXDPHKOIVBG-UHFFFAOYSA-N
XLogP0.90
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile with MolForge

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Related Compounds

3-[4-[4-[(4-aminocyclohexyl)methyl]piperazin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 171598924
3-[[5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]piperidine-2,6-dione
CID 177300792
[4-[[4-[2-chloro-4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl] carbamate
CID 175537818
3-[4-(4-piperidin-4-ylpiperidin-1-yl)anilino]piperidine-2,6-dione
CID 164719832
3-[3-fluoro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]anilino]piperidine-2,6-dione;hydrochloride
CID 178082091
(3S)-3-(4-piperidin-4-ylanilino)piperidine-2,6-dione
CID 166899562
3-[3-fluoro-4-[4-[(7-pyrimidin-2-yl-7-azaspiro[3.5]nonan-2-yl)methyl]piperazin-1-yl]anilino]piperidine-2,6-dione
CID 170728239
3-[1-[[3-[5-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 171637247
3-[3-[4-(cyclohexylmethyl)piperazin-1-yl]-2-fluoroanilino]piperidine-2,6-dione
CID 170952320
5-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]pentanoic acid
CID 171637309
3-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide
CID 178081983
5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile
CID 112694683

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile (CID 177301092) is 5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile is N#Cc1cc(NC2CCC(=O)NC2=O)ccc1N1CCN(CC2CCNCC2)CC1.
What is the InChIKey of 5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile?
The InChIKey is VLLKXDPHKOIVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c23-14-17-13-18(25-19-2-4-21(29)26-22(19)30)1-3-20(17)28-11-9-27(10-12-28)15-16-5-7-24-8-6-16/h1,3,13,16,19,24-25H,2,4-12,15H2,(H,26,29,30).
What are the key properties of 5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile?
5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile has a molecular weight of 410.52 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dioxopiperidin-3-yl)amino]-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 177301092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).