1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane

C18H19Cl3N2 — CID 3791498

IUPAC1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane
SMILESClc1cccc(C(c2ccc(Cl)cc2Cl)N2CCCNCC2)c1
InChIInChI=1S/C18H19Cl3N2/c19-14-4-1-3-13(11-14)18(23-9-2-7-22-8-10-23)16-6-5-15(20)12-17(16)21/h1,3-6,11-12,18,22H,2,7-10H2
InChIKeyJQIKPKSJADRUFO-UHFFFAOYSA-N
MW369.72 g/mol
LogP5.03
Rot. Bonds3

About 1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane

1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane (PubChem CID 3791498) has the molecular formula C18H19Cl3N2 and a molecular weight of 369.72 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane
PubChem CID3791498
Molecular FormulaC18H19Cl3N2
Molecular Weight369.72 g/mol
Exact Mass368.06
IUPAC Name1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane
SMILESClc1cccc(C(c2ccc(Cl)cc2Cl)N2CCCNCC2)c1
InChIInChI=1S/C18H19Cl3N2/c19-14-4-1-3-13(11-14)18(23-9-2-7-22-8-10-23)16-6-5-15(20)12-17(16)21/h1,3-6,11-12,18,22H,2,7-10H2
InChIKeyJQIKPKSJADRUFO-UHFFFAOYSA-N
XLogP5.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.72
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3297295
1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3831792
1-[bis(2,4-dichlorophenyl)methyl]piperazine
CID 3373425
1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 4296958
1-[(2,4-dichlorophenyl)-(3-phenoxyphenyl)methyl]piperazine
CID 3597593
1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane
CID 4615569
1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4586881
1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3829385
1-[(2,4-dichlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4584564
1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3259309
1-[(2,4-dichlorophenyl)-pyridin-4-ylmethyl]piperazine
CID 3272834
1-[(2,3-dichlorophenyl)-(2,4-dichlorophenyl)methyl]piperazine
CID 3541146

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane (CID 3791498) is 1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane is Clc1cccc(C(c2ccc(Cl)cc2Cl)N2CCCNCC2)c1.
What is the InChIKey of 1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane?
The InChIKey is JQIKPKSJADRUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl3N2/c19-14-4-1-3-13(11-14)18(23-9-2-7-22-8-10-23)16-6-5-15(20)12-17(16)21/h1,3-6,11-12,18,22H,2,7-10H2.
What are the key properties of 1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane?
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane has a molecular weight of 369.72 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3791498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).