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

C21H26Cl2N2O3 — CID 3503340

IUPAC1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(OC)c(C(c2cccc(Cl)c2Cl)N2CCCNCC2)cc1OC
InChIInChI=1S/C21H26Cl2N2O3/c1-26-17-13-19(28-3)18(27-2)12-15(17)21(25-10-5-8-24-9-11-25)14-6-4-7-16(22)20(14)23/h4,6-7,12-13,21,24H,5,8-11H2,1-3H3
InChIKeyGZPNWYJKCJPENY-UHFFFAOYSA-N
MW425.36 g/mol
LogP4.40
Rot. Bonds6

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

1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3503340) has the molecular formula C21H26Cl2N2O3 and a molecular weight of 425.36 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3503340
Molecular FormulaC21H26Cl2N2O3
Molecular Weight425.36 g/mol
Exact Mass424.13
IUPAC Name1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(OC)c(C(c2cccc(Cl)c2Cl)N2CCCNCC2)cc1OC
InChIInChI=1S/C21H26Cl2N2O3/c1-26-17-13-19(28-3)18(27-2)12-15(17)21(25-10-5-8-24-9-11-25)14-6-4-7-16(22)20(14)23/h4,6-7,12-13,21,24H,5,8-11H2,1-3H3
InChIKeyGZPNWYJKCJPENY-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-[(2,3-dichlorophenyl)-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3600926
1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4201930
1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3663776
1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4586881
1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3504603
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3715051
1-[(2,3-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3634777
1-[(4-bromo-2,5-dimethoxyphenyl)-(2-chlorophenyl)methyl]piperazine
CID 4738644
1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4669160
1-[(2,3-dichlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3844646
1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 5134406
1-[(2,4-dichlorophenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3766292

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane (CID 3503340) is 1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane is COc1cc(OC)c(C(c2cccc(Cl)c2Cl)N2CCCNCC2)cc1OC.
What is the InChIKey of 1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is GZPNWYJKCJPENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O3/c1-26-17-13-19(28-3)18(27-2)12-15(17)21(25-10-5-8-24-9-11-25)14-6-4-7-16(22)20(14)23/h4,6-7,12-13,21,24H,5,8-11H2,1-3H3.
What are the key properties of 1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
1-[(2,3-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-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3503340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).