3-[(2-chlorophenyl)methyl]-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H22ClN3O3 — CID 83277512

IUPAC3-[(2-chlorophenyl)methyl]-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2Cl)C3=O)cc1
InChIInChI=1S/C22H22ClN3O3/c1-15-6-8-16(9-7-15)19(27)25-12-10-22(11-13-25)20(28)26(21(29)24-22)14-17-4-2-3-5-18(17)23/h2-9H,10-14H2,1H3,(H,24,29)
InChIKeyMFGWWCKIJXVMKJ-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.38
Rot. Bonds3

About 3-[(2-chlorophenyl)methyl]-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[(2-chlorophenyl)methyl]-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 83277512) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID83277512
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name3-[(2-chlorophenyl)methyl]-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2Cl)C3=O)cc1
InChIInChI=1S/C22H22ClN3O3/c1-15-6-8-16(9-7-15)19(27)25-12-10-22(11-13-25)20(28)26(21(29)24-22)14-17-4-2-3-5-18(17)23/h2-9H,10-14H2,1H3,(H,24,29)
InChIKeyMFGWWCKIJXVMKJ-UHFFFAOYSA-N
XLogP3.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(2-chlorophenyl)acetyl]-3-[(2-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278758
3-[(2-chlorophenyl)methyl]-8-(4-methoxy-2-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276944
3-[(2-chlorophenyl)methyl]-8-[2-(3-methylphenoxy)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83277160
8-benzoyl-3-[(4-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278820
3-benzyl-8-(4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 16812524
3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278772
8-benzoyl-3-[(3-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278819
3-[(2-chlorophenyl)methyl]-8-thia-1,3-diazaspiro[4.5]decane-2,4-dione
CID 56824692
7-(4-tert-butylbenzoyl)-3-[(4-methylphenyl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 87053911
8-[2-(2-chlorophenyl)acetyl]-3-[(3-chlorophenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278754
3-[(4-chlorophenyl)methyl]-8-(4-ethoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109483
3-[(4-methylphenyl)methyl]-8-(2-oxo-1H-pyridine-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83276852

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 83277512) is 3-[(2-chlorophenyl)methyl]-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2Cl)C3=O)cc1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is MFGWWCKIJXVMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-15-6-8-16(9-7-15)19(27)25-12-10-22(11-13-25)20(28)26(21(29)24-22)14-17-4-2-3-5-18(17)23/h2-9H,10-14H2,1H3,(H,24,29).
What are the key properties of 3-[(2-chlorophenyl)methyl]-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[(2-chlorophenyl)methyl]-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 411.89 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-8-(4-methylbenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 83277512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).