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

C21H26Cl2N2O3 — CID 3814985

IUPAC1-[(3,4-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2ccc(Cl)c(Cl)c2)N2CCCNCC2)c(OC)c1OC
InChIInChI=1S/C21H26Cl2N2O3/c1-26-18-8-6-15(20(27-2)21(18)28-3)19(25-11-4-9-24-10-12-25)14-5-7-16(22)17(23)13-14/h5-8,13,19,24H,4,9-12H2,1-3H3
InChIKeyWDTUXENRVBCOPA-UHFFFAOYSA-N
MW425.36 g/mol
LogP4.40
Rot. Bonds6

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

1-[(3,4-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3814985) has the molecular formula C21H26Cl2N2O3 and a molecular weight of 425.36 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3814985
Molecular FormulaC21H26Cl2N2O3
Molecular Weight425.36 g/mol
Exact Mass424.13
IUPAC Name1-[(3,4-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2ccc(Cl)c(Cl)c2)N2CCCNCC2)c(OC)c1OC
InChIInChI=1S/C21H26Cl2N2O3/c1-26-18-8-6-15(20(27-2)21(18)28-3)19(25-11-4-9-24-10-12-25)14-5-7-16(22)17(23)13-14/h5-8,13,19,24H,4,9-12H2,1-3H3
InChIKeyWDTUXENRVBCOPA-UHFFFAOYSA-N
XLogP4.40
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3504603
1-[(3,4-dichlorophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3260597
1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4296709
1-[phenyl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3762656
1-[(4-methoxyphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 3914218
1-[(2,4-dichlorophenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3766292
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3663774
1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
CID 3779720
1-[[4-(trifluoromethyl)phenyl]-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 3897309
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3725214
1-[(5-chlorothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 4693826
1-[(3,4-dichlorophenyl)-(3,4-diethoxyphenyl)methyl]piperazine
CID 5216730

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3,4-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane (CID 3814985) is 1-[(3,4-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3,4-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane is COc1ccc(C(c2ccc(Cl)c(Cl)c2)N2CCCNCC2)c(OC)c1OC.
What is the InChIKey of 1-[(3,4-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is WDTUXENRVBCOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O3/c1-26-18-8-6-15(20(27-2)21(18)28-3)19(25-11-4-9-24-10-12-25)14-5-7-16(22)17(23)13-14/h5-8,13,19,24H,4,9-12H2,1-3H3.
What are the key properties of 1-[(3,4-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane?
1-[(3,4-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 425.36 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3814985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).