1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane

C21H27ClN2O3 — CID 3847028

IUPAC1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(OC)c(C(c2cc(Cl)ccc2OC)N2CCCNCC2)c1
InChIInChI=1S/C21H27ClN2O3/c1-25-16-6-8-20(27-3)18(14-16)21(24-11-4-9-23-10-12-24)17-13-15(22)5-7-19(17)26-2/h5-8,13-14,21,23H,4,9-12H2,1-3H3
InChIKeyBHBLGVZJIYLMPZ-UHFFFAOYSA-N
MW390.91 g/mol
LogP3.75
Rot. Bonds6

About 1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane

1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3847028) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3847028
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(OC)c(C(c2cc(Cl)ccc2OC)N2CCCNCC2)c1
InChIInChI=1S/C21H27ClN2O3/c1-25-16-6-8-20(27-3)18(14-16)21(24-11-4-9-23-10-12-24)17-13-15(22)5-7-19(17)26-2/h5-8,13-14,21,23H,4,9-12H2,1-3H3
InChIKeyBHBLGVZJIYLMPZ-UHFFFAOYSA-N
XLogP3.75
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-chloro-2-ethoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperazine
CID 3374485
1-[(4-chlorophenyl)-(2,5-dimethoxyphenyl)methyl]piperazine
CID 3758150
1-[(3,4-dichlorophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3260597
1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 5134406
1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 4264818
1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3702871
1-[1-(2,5-dimethoxyphenyl)ethyl]-1,4-diazepane
CID 3724554
1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3791524
1-[(5-chloro-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
CID 3526751
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane
CID 5106734
1-[(2,5-dimethoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
CID 3501373
1-[(2,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 5234749

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane (CID 3847028) is 1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane is COc1ccc(OC)c(C(c2cc(Cl)ccc2OC)N2CCCNCC2)c1.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is BHBLGVZJIYLMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-25-16-6-8-20(27-3)18(14-16)21(24-11-4-9-23-10-12-24)17-13-15(22)5-7-19(17)26-2/h5-8,13-14,21,23H,4,9-12H2,1-3H3.
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane?
1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 390.91 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3847028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).