1-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione

C14H17ClN2O3 — CID 64961757

IUPAC1-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCOc1ccc(Cl)cc1N1CCC(=O)NC(C)(C)C1=O
InChIInChI=1S/C14H17ClN2O3/c1-14(2)13(19)17(7-6-12(18)16-14)10-8-9(15)4-5-11(10)20-3/h4-5,8H,6-7H2,1-3H3,(H,16,18)
InChIKeyOQHRZIYBJBOVHB-UHFFFAOYSA-N
MW296.75 g/mol
LogP1.98
Rot. Bonds2

About 1-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione

1-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione (PubChem CID 64961757) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
PubChem CID64961757
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCOc1ccc(Cl)cc1N1CCC(=O)NC(C)(C)C1=O
InChIInChI=1S/C14H17ClN2O3/c1-14(2)13(19)17(7-6-12(18)16-14)10-8-9(15)4-5-11(10)20-3/h4-5,8H,6-7H2,1-3H3,(H,16,18)
InChIKeyOQHRZIYBJBOVHB-UHFFFAOYSA-N
XLogP1.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione (CID 64961757) is 1-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione is COc1ccc(Cl)cc1N1CCC(=O)NC(C)(C)C1=O.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The InChIKey is OQHRZIYBJBOVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-14(2)13(19)17(7-6-12(18)16-14)10-8-9(15)4-5-11(10)20-3/h4-5,8H,6-7H2,1-3H3,(H,16,18).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
1-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione has a molecular weight of 296.75 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64961757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).