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

C18H17Cl2N3O2 — CID 10785872

IUPAC1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazepane-2,4-dione
SMILESO=C1NC(=O)N(Cc2ccc(Cl)cc2)CCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H17Cl2N3O2/c19-15-5-1-13(2-6-15)11-22-9-10-23(18(25)21-17(22)24)12-14-3-7-16(20)8-4-14/h1-8H,9-12H2,(H,21,24,25)
InChIKeyMVPIENYYKQWKFZ-UHFFFAOYSA-N
MW378.26 g/mol
LogP4.14
Rot. Bonds4

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

1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazepane-2,4-dione (PubChem CID 10785872) has the molecular formula C18H17Cl2N3O2 and a molecular weight of 378.26 g/mol. Its IUPAC name is 1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazepane-2,4-dione.

Molecular Properties

Compound Name1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazepane-2,4-dione
PubChem CID10785872
Molecular FormulaC18H17Cl2N3O2
Molecular Weight378.26 g/mol
Exact Mass377.07
IUPAC Name1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazepane-2,4-dione
SMILESO=C1NC(=O)N(Cc2ccc(Cl)cc2)CCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H17Cl2N3O2/c19-15-5-1-13(2-6-15)11-22-9-10-23(18(25)21-17(22)24)12-14-3-7-16(20)8-4-14/h1-8H,9-12H2,(H,21,24,25)
InChIKeyMVPIENYYKQWKFZ-UHFFFAOYSA-N
XLogP4.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 54.14
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-triazepane-2,4-dione?
The IUPAC name of 1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazepane-2,4-dione (CID 10785872) is 1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazepane-2,4-dione.
What is the SMILES notation for 1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazepane-2,4-dione?
The canonical SMILES for 1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazepane-2,4-dione is O=C1NC(=O)N(Cc2ccc(Cl)cc2)CCN1Cc1ccc(Cl)cc1.
What is the InChIKey of 1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazepane-2,4-dione?
The InChIKey is MVPIENYYKQWKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2/c19-15-5-1-13(2-6-15)11-22-9-10-23(18(25)21-17(22)24)12-14-3-7-16(20)8-4-14/h1-8H,9-12H2,(H,21,24,25).
What are the key properties of 1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazepane-2,4-dione?
1,5-bis[(4-chlorophenyl)methyl]-1,3,5-triazepane-2,4-dione has a molecular weight of 378.26 g/mol, XLogP of 4.14, 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-triazepane-2,4-dione is sourced from PubChem (CID 10785872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).