3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C21H29ClN4O2 — CID 46799345

IUPAC3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCCCC12NC(=O)N(CN1CCN(Cc3ccc(Cl)cc3)CC1)C2=O
InChIInChI=1S/C21H29ClN4O2/c1-16-4-2-3-9-21(16)19(27)26(20(28)23-21)15-25-12-10-24(11-13-25)14-17-5-7-18(22)8-6-17/h5-8,16H,2-4,9-15H2,1H3,(H,23,28)
InChIKeyMQZPGEUOLFOIDL-UHFFFAOYSA-N
MW404.94 g/mol
LogP2.92
Rot. Bonds4

About 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 46799345) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID46799345
Molecular FormulaC21H29ClN4O2
Molecular Weight404.94 g/mol
Exact Mass404.20
IUPAC Name3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCCCC12NC(=O)N(CN1CCN(Cc3ccc(Cl)cc3)CC1)C2=O
InChIInChI=1S/C21H29ClN4O2/c1-16-4-2-3-9-21(16)19(27)26(20(28)23-21)15-25-12-10-24(11-13-25)14-17-5-7-18(22)8-6-17/h5-8,16H,2-4,9-15H2,1H3,(H,23,28)
InChIKeyMQZPGEUOLFOIDL-UHFFFAOYSA-N
XLogP2.92
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R)-6-methyl-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9172299
(5S,6S)-3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9171247
(5S,6S)-6-methyl-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 30614782
(5R,6R)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9171589
(5R,6S)-6-methyl-3-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9171595
6-methyl-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17441020
(5R,6R)-3-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9298092
3-[(3-chlorophenyl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 3330388
(5R,6S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2680971
(5S,6R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2680977
8-tert-butyl-3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 30958872
3-[2-(4-chlorophenoxy)ethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 42898078

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 46799345) is 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is CC1CCCCC12NC(=O)N(CN1CCN(Cc3ccc(Cl)cc3)CC1)C2=O.
What is the InChIKey of 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is MQZPGEUOLFOIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O2/c1-16-4-2-3-9-21(16)19(27)26(20(28)23-21)15-25-12-10-24(11-13-25)14-17-5-7-18(22)8-6-17/h5-8,16H,2-4,9-15H2,1H3,(H,23,28).
What are the key properties of 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 404.94 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 46799345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).