2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione

C21H29N3O2 — CID 9244826

IUPAC2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESCc1ccccc1CN1CCN(CN2C(=O)CC3(CCCC3)C2=O)CC1
InChIInChI=1S/C21H29N3O2/c1-17-6-2-3-7-18(17)15-22-10-12-23(13-11-22)16-24-19(25)14-21(20(24)26)8-4-5-9-21/h2-3,6-7H,4-5,8-16H2,1H3
InChIKeyBNCFQGRJFWIOEW-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.39
Rot. Bonds4

About 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione

2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 9244826) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID9244826
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESCc1ccccc1CN1CCN(CN2C(=O)CC3(CCCC3)C2=O)CC1
InChIInChI=1S/C21H29N3O2/c1-17-6-2-3-7-18(17)15-22-10-12-23(13-11-22)16-24-19(25)14-21(20(24)26)8-4-5-9-21/h2-3,6-7H,4-5,8-16H2,1H3
InChIKeyBNCFQGRJFWIOEW-UHFFFAOYSA-N
XLogP2.39
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione
CID 9279439
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9243588
(3aR,7aR)-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9171115
2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9244980
1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 31131755
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979
1-ethylsulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 770603
5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 9171044
4-bromo-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 35943804
methyl 2-(4-chlorophenyl)-2-[4-[(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)methyl]piperazin-1-yl]acetate
CID 42962249
1'-[(2-methylphenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
CID 134789608
(5S)-7-[(2-fluorophenyl)methyl]-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 42510508

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione (CID 9244826) is 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione is Cc1ccccc1CN1CCN(CN2C(=O)CC3(CCCC3)C2=O)CC1.
What is the InChIKey of 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is BNCFQGRJFWIOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-17-6-2-3-7-18(17)15-22-10-12-23(13-11-22)16-24-19(25)14-21(20(24)26)8-4-5-9-21/h2-3,6-7H,4-5,8-16H2,1H3.
What are the key properties of 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 355.48 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 9244826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).