3-methyl-1-(4-phenoxyphenyl)-1,4-diazepane

C18H22N2O — CID 64941712

IUPAC3-methyl-1-(4-phenoxyphenyl)-1,4-diazepane
SMILESCC1CN(c2ccc(Oc3ccccc3)cc2)CCCN1
InChIInChI=1S/C18H22N2O/c1-15-14-20(13-5-12-19-15)16-8-10-18(11-9-16)21-17-6-3-2-4-7-17/h2-4,6-11,15,19H,5,12-14H2,1H3
InChIKeyKRLDGTZDYQRVSJ-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.67
Rot. Bonds3

About 3-methyl-1-(4-phenoxyphenyl)-1,4-diazepane

3-methyl-1-(4-phenoxyphenyl)-1,4-diazepane (PubChem CID 64941712) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-methyl-1-(4-phenoxyphenyl)-1,4-diazepane.

Molecular Properties

Compound Name3-methyl-1-(4-phenoxyphenyl)-1,4-diazepane
PubChem CID64941712
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name3-methyl-1-(4-phenoxyphenyl)-1,4-diazepane
SMILESCC1CN(c2ccc(Oc3ccccc3)cc2)CCCN1
InChIInChI=1S/C18H22N2O/c1-15-14-20(13-5-12-19-15)16-8-10-18(11-9-16)21-17-6-3-2-4-7-17/h2-4,6-11,15,19H,5,12-14H2,1H3
InChIKeyKRLDGTZDYQRVSJ-UHFFFAOYSA-N
XLogP3.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-phenoxyphenyl)-1,4-diazepane?
The IUPAC name of 3-methyl-1-(4-phenoxyphenyl)-1,4-diazepane (CID 64941712) is 3-methyl-1-(4-phenoxyphenyl)-1,4-diazepane.
What is the SMILES notation for 3-methyl-1-(4-phenoxyphenyl)-1,4-diazepane?
The canonical SMILES for 3-methyl-1-(4-phenoxyphenyl)-1,4-diazepane is CC1CN(c2ccc(Oc3ccccc3)cc2)CCCN1.
What is the InChIKey of 3-methyl-1-(4-phenoxyphenyl)-1,4-diazepane?
The InChIKey is KRLDGTZDYQRVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-15-14-20(13-5-12-19-15)16-8-10-18(11-9-16)21-17-6-3-2-4-7-17/h2-4,6-11,15,19H,5,12-14H2,1H3.
What are the key properties of 3-methyl-1-(4-phenoxyphenyl)-1,4-diazepane?
3-methyl-1-(4-phenoxyphenyl)-1,4-diazepane has a molecular weight of 282.39 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-phenoxyphenyl)-1,4-diazepane is sourced from PubChem (CID 64941712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).