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

C21H26Cl2N2O3 — CID 3504603

IUPAC1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(OC)c(C(c2ccc(Cl)c(Cl)c2)N2CCCNCC2)cc1OC
InChIInChI=1S/C21H26Cl2N2O3/c1-26-18-13-20(28-3)19(27-2)12-15(18)21(25-9-4-7-24-8-10-25)14-5-6-16(22)17(23)11-14/h5-6,11-13,21,24H,4,7-10H2,1-3H3
InChIKeyVMGUGOHLTFENGI-UHFFFAOYSA-N
MW425.36 g/mol
LogP4.40
Rot. Bonds6

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

1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3504603) has the molecular formula C21H26Cl2N2O3 and a molecular weight of 425.36 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3504603
Molecular FormulaC21H26Cl2N2O3
Molecular Weight425.36 g/mol
Exact Mass424.13
IUPAC Name1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(OC)c(C(c2ccc(Cl)c(Cl)c2)N2CCCNCC2)cc1OC
InChIInChI=1S/C21H26Cl2N2O3/c1-26-18-13-20(28-3)19(27-2)12-15(18)21(25-9-4-7-24-8-10-25)14-5-6-16(22)17(23)11-14/h5-6,11-13,21,24H,4,7-10H2,1-3H3
InChIKeyVMGUGOHLTFENGI-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)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3260597
1-[(3,4-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3814985
1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4586881
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3715051
1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3503340
1-[(2-bromo-4,5-dimethoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4585149
1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
CID 3779720
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3725214
1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4201930
1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 3770167
1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3826604
1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3663776

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane (CID 3504603) is 1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane is COc1cc(OC)c(C(c2ccc(Cl)c(Cl)c2)N2CCCNCC2)cc1OC.
What is the InChIKey of 1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is VMGUGOHLTFENGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O3/c1-26-18-13-20(28-3)19(27-2)12-15(18)21(25-9-4-7-24-8-10-25)14-5-6-16(22)17(23)11-14/h5-6,11-13,21,24H,4,7-10H2,1-3H3.
What are the key properties of 1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
1-[(3,4-dichlorophenyl)-(2,4,5-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)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3504603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).