1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazocane-2,4-dione

C19H19Cl2N3O2 — CID 10668218

IUPAC1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazocane-2,4-dione
SMILESO=C1NC(=O)N(Cc2ccc(Cl)cc2)CCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H19Cl2N3O2/c20-16-6-2-14(3-7-16)12-23-10-1-11-24(19(26)22-18(23)25)13-15-4-8-17(21)9-5-15/h2-9H,1,10-13H2,(H,22,25,26)
InChIKeyFXFQVZXAHURSQI-UHFFFAOYSA-N
MW392.29 g/mol
LogP4.53
Rot. Bonds4

About 1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazocane-2,4-dione

1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazocane-2,4-dione (PubChem CID 10668218) has the molecular formula C19H19Cl2N3O2 and a molecular weight of 392.29 g/mol. Its IUPAC name is 1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazocane-2,4-dione.

Molecular Properties

Compound Name1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazocane-2,4-dione
PubChem CID10668218
Molecular FormulaC19H19Cl2N3O2
Molecular Weight392.29 g/mol
Exact Mass391.09
IUPAC Name1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazocane-2,4-dione
SMILESO=C1NC(=O)N(Cc2ccc(Cl)cc2)CCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H19Cl2N3O2/c20-16-6-2-14(3-7-16)12-23-10-1-11-24(19(26)22-18(23)25)13-15-4-8-17(21)9-5-15/h2-9H,1,10-13H2,(H,22,25,26)
InChIKeyFXFQVZXAHURSQI-UHFFFAOYSA-N
XLogP4.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazocane-2,4-dione?
The IUPAC name of 1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazocane-2,4-dione (CID 10668218) is 1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazocane-2,4-dione.
What is the SMILES notation for 1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazocane-2,4-dione?
The canonical SMILES for 1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazocane-2,4-dione is O=C1NC(=O)N(Cc2ccc(Cl)cc2)CCCN1Cc1ccc(Cl)cc1.
What is the InChIKey of 1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazocane-2,4-dione?
The InChIKey is FXFQVZXAHURSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O2/c20-16-6-2-14(3-7-16)12-23-10-1-11-24(19(26)22-18(23)25)13-15-4-8-17(21)9-5-15/h2-9H,1,10-13H2,(H,22,25,26).
What are the key properties of 1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazocane-2,4-dione?
1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazocane-2,4-dione has a molecular weight of 392.29 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazocane-2,4-dione is sourced from PubChem (CID 10668218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).