1-[bis(2-chlorophenyl)methyl]-4-butyl-1,4-diazepane

C22H28Cl2N2 — CID 20795229

IUPAC1-[bis(2-chlorophenyl)methyl]-4-butyl-1,4-diazepane
SMILESCCCCN1CCCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIInChI=1S/C22H28Cl2N2/c1-2-3-13-25-14-8-15-26(17-16-25)22(18-9-4-6-11-20(18)23)19-10-5-7-12-21(19)24/h4-7,9-12,22H,2-3,8,13-17H2,1H3
InChIKeyIRTBMZNYICYETF-UHFFFAOYSA-N
MW391.39 g/mol
LogP5.89
Rot. Bonds6

About 1-[bis(2-chlorophenyl)methyl]-4-butyl-1,4-diazepane

1-[bis(2-chlorophenyl)methyl]-4-butyl-1,4-diazepane (PubChem CID 20795229) has the molecular formula C22H28Cl2N2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 1-[bis(2-chlorophenyl)methyl]-4-butyl-1,4-diazepane.

Molecular Properties

Compound Name1-[bis(2-chlorophenyl)methyl]-4-butyl-1,4-diazepane
PubChem CID20795229
Molecular FormulaC22H28Cl2N2
Molecular Weight391.39 g/mol
Exact Mass390.16
IUPAC Name1-[bis(2-chlorophenyl)methyl]-4-butyl-1,4-diazepane
SMILESCCCCN1CCCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIInChI=1S/C22H28Cl2N2/c1-2-3-13-25-14-8-15-26(17-16-25)22(18-9-4-6-11-20(18)23)19-10-5-7-12-21(19)24/h4-7,9-12,22H,2-3,8,13-17H2,1H3
InChIKeyIRTBMZNYICYETF-UHFFFAOYSA-N
XLogP5.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.39
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-chlorophenyl)methyl]-4-butyl-1,4-diazepane?
The IUPAC name of 1-[bis(2-chlorophenyl)methyl]-4-butyl-1,4-diazepane (CID 20795229) is 1-[bis(2-chlorophenyl)methyl]-4-butyl-1,4-diazepane.
What is the SMILES notation for 1-[bis(2-chlorophenyl)methyl]-4-butyl-1,4-diazepane?
The canonical SMILES for 1-[bis(2-chlorophenyl)methyl]-4-butyl-1,4-diazepane is CCCCN1CCCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1.
What is the InChIKey of 1-[bis(2-chlorophenyl)methyl]-4-butyl-1,4-diazepane?
The InChIKey is IRTBMZNYICYETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N2/c1-2-3-13-25-14-8-15-26(17-16-25)22(18-9-4-6-11-20(18)23)19-10-5-7-12-21(19)24/h4-7,9-12,22H,2-3,8,13-17H2,1H3.
What are the key properties of 1-[bis(2-chlorophenyl)methyl]-4-butyl-1,4-diazepane?
1-[bis(2-chlorophenyl)methyl]-4-butyl-1,4-diazepane has a molecular weight of 391.39 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-chlorophenyl)methyl]-4-butyl-1,4-diazepane is sourced from PubChem (CID 20795229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).