1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane

C20H24Cl2N2 — CID 3779720

IUPAC1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
SMILESCc1ccc(C)c(C(c2ccc(Cl)c(Cl)c2)N2CCCNCC2)c1
InChIInChI=1S/C20H24Cl2N2/c1-14-4-5-15(2)17(12-14)20(24-10-3-8-23-9-11-24)16-6-7-18(21)19(22)13-16/h4-7,12-13,20,23H,3,8-11H2,1-2H3
InChIKeyJYTAQAAPCRYQBE-UHFFFAOYSA-N
MW363.33 g/mol
LogP4.99
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane

1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane (PubChem CID 3779720) has the molecular formula C20H24Cl2N2 and a molecular weight of 363.33 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
PubChem CID3779720
Molecular FormulaC20H24Cl2N2
Molecular Weight363.33 g/mol
Exact Mass362.13
IUPAC Name1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
SMILESCc1ccc(C)c(C(c2ccc(Cl)c(Cl)c2)N2CCCNCC2)c1
InChIInChI=1S/C20H24Cl2N2/c1-14-4-5-15(2)17(12-14)20(24-10-3-8-23-9-11-24)16-6-7-18(21)19(22)13-16/h4-7,12-13,20,23H,3,8-11H2,1-2H3
InChIKeyJYTAQAAPCRYQBE-UHFFFAOYSA-N
XLogP4.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chlorophenyl)-(2,5-dimethylphenyl)methyl]piperazine
CID 4312226
1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3346383
1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3504603
1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3259309
1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane
CID 3830311
1-[(3,4-dichlorophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3260597
1-[(3,4-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3814985
1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 3770388
1-[(2,4-difluorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
CID 4637236
1-[(2-chlorophenyl)-(3,4-dimethylphenyl)methyl]piperazine
CID 4738612
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]-1,4-diazepane
CID 3575085
1-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]-1,4-diazepane
CID 3732613

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane (CID 3779720) is 1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane is Cc1ccc(C)c(C(c2ccc(Cl)c(Cl)c2)N2CCCNCC2)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane?
The InChIKey is JYTAQAAPCRYQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2/c1-14-4-5-15(2)17(12-14)20(24-10-3-8-23-9-11-24)16-6-7-18(21)19(22)13-16/h4-7,12-13,20,23H,3,8-11H2,1-2H3.
What are the key properties of 1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane?
1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane has a molecular weight of 363.33 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3779720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).