3-tert-butyl-1-(2-chloro-6-methylphenyl)-1,4-diazepane-2,5-dione

C16H21ClN2O2 — CID 66256071

IUPAC3-tert-butyl-1-(2-chloro-6-methylphenyl)-1,4-diazepane-2,5-dione
SMILESCc1cccc(Cl)c1N1CCC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C16H21ClN2O2/c1-10-6-5-7-11(17)13(10)19-9-8-12(20)18-14(15(19)21)16(2,3)4/h5-7,14H,8-9H2,1-4H3,(H,18,20)
InChIKeyPBDCTVLVJJUSNK-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.92
Rot. Bonds1

About 3-tert-butyl-1-(2-chloro-6-methylphenyl)-1,4-diazepane-2,5-dione

3-tert-butyl-1-(2-chloro-6-methylphenyl)-1,4-diazepane-2,5-dione (PubChem CID 66256071) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-chloro-6-methylphenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-(2-chloro-6-methylphenyl)-1,4-diazepane-2,5-dione
PubChem CID66256071
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name3-tert-butyl-1-(2-chloro-6-methylphenyl)-1,4-diazepane-2,5-dione
SMILESCc1cccc(Cl)c1N1CCC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C16H21ClN2O2/c1-10-6-5-7-11(17)13(10)19-9-8-12(20)18-14(15(19)21)16(2,3)4/h5-7,14H,8-9H2,1-4H3,(H,18,20)
InChIKeyPBDCTVLVJJUSNK-UHFFFAOYSA-N
XLogP2.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-chloro-6-methylphenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-tert-butyl-1-(2-chloro-6-methylphenyl)-1,4-diazepane-2,5-dione (CID 66256071) is 3-tert-butyl-1-(2-chloro-6-methylphenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-(2-chloro-6-methylphenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-(2-chloro-6-methylphenyl)-1,4-diazepane-2,5-dione is Cc1cccc(Cl)c1N1CCC(=O)NC(C(C)(C)C)C1=O.
What is the InChIKey of 3-tert-butyl-1-(2-chloro-6-methylphenyl)-1,4-diazepane-2,5-dione?
The InChIKey is PBDCTVLVJJUSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-10-6-5-7-11(17)13(10)19-9-8-12(20)18-14(15(19)21)16(2,3)4/h5-7,14H,8-9H2,1-4H3,(H,18,20).
What are the key properties of 3-tert-butyl-1-(2-chloro-6-methylphenyl)-1,4-diazepane-2,5-dione?
3-tert-butyl-1-(2-chloro-6-methylphenyl)-1,4-diazepane-2,5-dione has a molecular weight of 308.81 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-chloro-6-methylphenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 66256071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).