5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methyl]-6-hydroxy-1,3-diazinane-2,4-dione

C21H29ClN2O4 — CID 145432977

IUPAC5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methyl]-6-hydroxy-1,3-diazinane-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCCCCC3CCCCC3)c(Cl)c2)C(O)N1
InChIInChI=1S/C21H29ClN2O4/c22-17-13-15(12-16-19(25)23-21(27)24-20(16)26)9-10-18(17)28-11-5-4-8-14-6-2-1-3-7-14/h9-10,13-14,16,19,25H,1-8,11-12H2,(H2,23,24,26,27)
InChIKeyRYTQSUUSRYBRHJ-UHFFFAOYSA-N
MW408.93 g/mol
LogP3.79
Rot. Bonds8

About 5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methyl]-6-hydroxy-1,3-diazinane-2,4-dione

5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methyl]-6-hydroxy-1,3-diazinane-2,4-dione (PubChem CID 145432977) has the molecular formula C21H29ClN2O4 and a molecular weight of 408.93 g/mol. Its IUPAC name is 5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methyl]-6-hydroxy-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methyl]-6-hydroxy-1,3-diazinane-2,4-dione
PubChem CID145432977
Molecular FormulaC21H29ClN2O4
Molecular Weight408.93 g/mol
Exact Mass408.18
IUPAC Name5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methyl]-6-hydroxy-1,3-diazinane-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCCCCC3CCCCC3)c(Cl)c2)C(O)N1
InChIInChI=1S/C21H29ClN2O4/c22-17-13-15(12-16-19(25)23-21(27)24-20(16)26)9-10-18(17)28-11-5-4-8-14-6-2-1-3-7-14/h9-10,13-14,16,19,25H,1-8,11-12H2,(H2,23,24,26,27)
InChIKeyRYTQSUUSRYBRHJ-UHFFFAOYSA-N
XLogP3.79
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methyl]-6-hydroxy-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methyl]-6-hydroxy-1,3-diazinane-2,4-dione (CID 145432977) is 5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methyl]-6-hydroxy-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methyl]-6-hydroxy-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methyl]-6-hydroxy-1,3-diazinane-2,4-dione is O=C1NC(=O)C(Cc2ccc(OCCCCC3CCCCC3)c(Cl)c2)C(O)N1.
What is the InChIKey of 5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methyl]-6-hydroxy-1,3-diazinane-2,4-dione?
The InChIKey is RYTQSUUSRYBRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O4/c22-17-13-15(12-16-19(25)23-21(27)24-20(16)26)9-10-18(17)28-11-5-4-8-14-6-2-1-3-7-14/h9-10,13-14,16,19,25H,1-8,11-12H2,(H2,23,24,26,27).
What are the key properties of 5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methyl]-6-hydroxy-1,3-diazinane-2,4-dione?
5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methyl]-6-hydroxy-1,3-diazinane-2,4-dione has a molecular weight of 408.93 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-4-(4-cyclohexylbutoxy)phenyl]methyl]-6-hydroxy-1,3-diazinane-2,4-dione is sourced from PubChem (CID 145432977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).