1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane

C17H19ClN2 — CID 16755362

IUPAC1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane
SMILESClc1ccc(-c2ccc(N3CCCNCC3)cc2)cc1
InChIInChI=1S/C17H19ClN2/c18-16-6-2-14(3-7-16)15-4-8-17(9-5-15)20-12-1-10-19-11-13-20/h2-9,19H,1,10-13H2
InChIKeyIKHFPCKTXYEBIR-UHFFFAOYSA-N
MW286.81 g/mol
LogP3.81
Rot. Bonds2

About 1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane

1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane (PubChem CID 16755362) has the molecular formula C17H19ClN2 and a molecular weight of 286.81 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane
PubChem CID16755362
Molecular FormulaC17H19ClN2
Molecular Weight286.81 g/mol
Exact Mass286.12
IUPAC Name1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane
SMILESClc1ccc(-c2ccc(N3CCCNCC3)cc2)cc1
InChIInChI=1S/C17H19ClN2/c18-16-6-2-14(3-7-16)15-4-8-17(9-5-15)20-12-1-10-19-11-13-20/h2-9,19H,1,10-13H2
InChIKeyIKHFPCKTXYEBIR-UHFFFAOYSA-N
XLogP3.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine
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1-[4-(5-methyl-1H-imidazol-2-yl)phenyl]-1,4-diazepane
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1-[4-(4-ethylphenyl)phenyl]piperazine
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2-[4-(1,4-diazepan-1-yl)phenyl]-5-methyl-1,3-oxazole
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1-(2-bromo-4-chlorophenyl)-1,4-diazepane
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1-[4-(4-chlorophenyl)-2-pyridinyl]piperazine
CID 171059987
4-(1,4-diazepan-1-yl)benzamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane?
The IUPAC name of 1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane (CID 16755362) is 1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane.
What is the SMILES notation for 1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane?
The canonical SMILES for 1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane is Clc1ccc(-c2ccc(N3CCCNCC3)cc2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane?
The InChIKey is IKHFPCKTXYEBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2/c18-16-6-2-14(3-7-16)15-4-8-17(9-5-15)20-12-1-10-19-11-13-20/h2-9,19H,1,10-13H2.
What are the key properties of 1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane?
1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane has a molecular weight of 286.81 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane is sourced from PubChem (CID 16755362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).