3-tert-butyl-1-(5-chloro-2-methoxyphenyl)-1,4-diazepane

C16H25ClN2O — CID 64944939

IUPAC3-tert-butyl-1-(5-chloro-2-methoxyphenyl)-1,4-diazepane
SMILESCOc1ccc(Cl)cc1N1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C16H25ClN2O/c1-16(2,3)15-11-19(9-5-8-18-15)13-10-12(17)6-7-14(13)20-4/h6-7,10,15,18H,5,8-9,11H2,1-4H3
InChIKeyZDPIKPHXLGUECR-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.56
Rot. Bonds2

About 3-tert-butyl-1-(5-chloro-2-methoxyphenyl)-1,4-diazepane

3-tert-butyl-1-(5-chloro-2-methoxyphenyl)-1,4-diazepane (PubChem CID 64944939) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 3-tert-butyl-1-(5-chloro-2-methoxyphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-(5-chloro-2-methoxyphenyl)-1,4-diazepane
PubChem CID64944939
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name3-tert-butyl-1-(5-chloro-2-methoxyphenyl)-1,4-diazepane
SMILESCOc1ccc(Cl)cc1N1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C16H25ClN2O/c1-16(2,3)15-11-19(9-5-8-18-15)13-10-12(17)6-7-14(13)20-4/h6-7,10,15,18H,5,8-9,11H2,1-4H3
InChIKeyZDPIKPHXLGUECR-UHFFFAOYSA-N
XLogP3.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(5-chloro-2-methoxyphenyl)-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-(5-chloro-2-methoxyphenyl)-1,4-diazepane (CID 64944939) is 3-tert-butyl-1-(5-chloro-2-methoxyphenyl)-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-(5-chloro-2-methoxyphenyl)-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-(5-chloro-2-methoxyphenyl)-1,4-diazepane is COc1ccc(Cl)cc1N1CCCNC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-(5-chloro-2-methoxyphenyl)-1,4-diazepane?
The InChIKey is ZDPIKPHXLGUECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-16(2,3)15-11-19(9-5-8-18-15)13-10-12(17)6-7-14(13)20-4/h6-7,10,15,18H,5,8-9,11H2,1-4H3.
What are the key properties of 3-tert-butyl-1-(5-chloro-2-methoxyphenyl)-1,4-diazepane?
3-tert-butyl-1-(5-chloro-2-methoxyphenyl)-1,4-diazepane has a molecular weight of 296.84 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(5-chloro-2-methoxyphenyl)-1,4-diazepane is sourced from PubChem (CID 64944939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).