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

C20H24Cl2N2O — CID 3831792

IUPAC1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1cccc(C(c2ccc(Cl)cc2Cl)N2CCCNCC2)c1
InChIInChI=1S/C20H24Cl2N2O/c1-2-25-17-6-3-5-15(13-17)20(24-11-4-9-23-10-12-24)18-8-7-16(21)14-19(18)22/h3,5-8,13-14,20,23H,2,4,9-12H2,1H3
InChIKeyOWIGSBIZWGZXQN-UHFFFAOYSA-N
MW379.33 g/mol
LogP4.78
Rot. Bonds5

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

1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3831792) has the molecular formula C20H24Cl2N2O and a molecular weight of 379.33 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3831792
Molecular FormulaC20H24Cl2N2O
Molecular Weight379.33 g/mol
Exact Mass378.13
IUPAC Name1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1cccc(C(c2ccc(Cl)cc2Cl)N2CCCNCC2)c1
InChIInChI=1S/C20H24Cl2N2O/c1-2-25-17-6-3-5-15(13-17)20(24-11-4-9-23-10-12-24)18-8-7-16(21)14-19(18)22/h3,5-8,13-14,20,23H,2,4,9-12H2,1H3
InChIKeyOWIGSBIZWGZXQN-UHFFFAOYSA-N
XLogP4.78
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane (CID 3831792) is 1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane is CCOc1cccc(C(c2ccc(Cl)cc2Cl)N2CCCNCC2)c1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is OWIGSBIZWGZXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O/c1-2-25-17-6-3-5-15(13-17)20(24-11-4-9-23-10-12-24)18-8-7-16(21)14-19(18)22/h3,5-8,13-14,20,23H,2,4,9-12H2,1H3.
What are the key properties of 1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane?
1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 379.33 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3831792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).