1-(2,5-dichlorophenyl)-3-ethyl-3-methyl-1,4-diazepane

C14H20Cl2N2 — CID 64945535

IUPAC1-(2,5-dichlorophenyl)-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(c2cc(Cl)ccc2Cl)CCCN1
InChIInChI=1S/C14H20Cl2N2/c1-3-14(2)10-18(8-4-7-17-14)13-9-11(15)5-6-12(13)16/h5-6,9,17H,3-4,7-8,10H2,1-2H3
InChIKeySUQVGBSACFYTAV-UHFFFAOYSA-N
MW287.23 g/mol
LogP3.96
Rot. Bonds2

About 1-(2,5-dichlorophenyl)-3-ethyl-3-methyl-1,4-diazepane

1-(2,5-dichlorophenyl)-3-ethyl-3-methyl-1,4-diazepane (PubChem CID 64945535) has the molecular formula C14H20Cl2N2 and a molecular weight of 287.23 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-ethyl-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-ethyl-3-methyl-1,4-diazepane
PubChem CID64945535
Molecular FormulaC14H20Cl2N2
Molecular Weight287.23 g/mol
Exact Mass286.10
IUPAC Name1-(2,5-dichlorophenyl)-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(c2cc(Cl)ccc2Cl)CCCN1
InChIInChI=1S/C14H20Cl2N2/c1-3-14(2)10-18(8-4-7-17-14)13-9-11(15)5-6-12(13)16/h5-6,9,17H,3-4,7-8,10H2,1-2H3
InChIKeySUQVGBSACFYTAV-UHFFFAOYSA-N
XLogP3.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-ethyl-3-methyl-1,4-diazepane?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-ethyl-3-methyl-1,4-diazepane (CID 64945535) is 1-(2,5-dichlorophenyl)-3-ethyl-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-ethyl-3-methyl-1,4-diazepane?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-ethyl-3-methyl-1,4-diazepane is CCC1(C)CN(c2cc(Cl)ccc2Cl)CCCN1.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-ethyl-3-methyl-1,4-diazepane?
The InChIKey is SUQVGBSACFYTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2/c1-3-14(2)10-18(8-4-7-17-14)13-9-11(15)5-6-12(13)16/h5-6,9,17H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-(2,5-dichlorophenyl)-3-ethyl-3-methyl-1,4-diazepane?
1-(2,5-dichlorophenyl)-3-ethyl-3-methyl-1,4-diazepane has a molecular weight of 287.23 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-ethyl-3-methyl-1,4-diazepane is sourced from PubChem (CID 64945535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).