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

C21H28N2O3 — CID 3715051

IUPAC1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(OC)c(C(c2ccccc2)N2CCCNCC2)cc1OC
InChIInChI=1S/C21H28N2O3/c1-24-18-15-20(26-3)19(25-2)14-17(18)21(16-8-5-4-6-9-16)23-12-7-10-22-11-13-23/h4-6,8-9,14-15,21-22H,7,10-13H2,1-3H3
InChIKeyHFPNCCIWEYARBJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.10
Rot. Bonds6

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

1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3715051) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3715051
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(OC)c(C(c2ccccc2)N2CCCNCC2)cc1OC
InChIInChI=1S/C21H28N2O3/c1-24-18-15-20(26-3)19(25-2)14-17(18)21(16-8-5-4-6-9-16)23-12-7-10-22-11-13-23/h4-6,8-9,14-15,21-22H,7,10-13H2,1-3H3
InChIKeyHFPNCCIWEYARBJ-UHFFFAOYSA-N
XLogP3.10
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4586881
1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4201930
1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3614398
1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3504603
1-[phenyl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3762656
1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3663776
1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4669160
1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3503340
1-[(4-methoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3838263
1-[(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 3770167
1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane
CID 3603710
1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane
CID 3337520

Frequently Asked Questions

What is the IUPAC name of 1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane (CID 3715051) is 1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane is COc1cc(OC)c(C(c2ccccc2)N2CCCNCC2)cc1OC.
What is the InChIKey of 1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is HFPNCCIWEYARBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-24-18-15-20(26-3)19(25-2)14-17(18)21(16-8-5-4-6-9-16)23-12-7-10-22-11-13-23/h4-6,8-9,14-15,21-22H,7,10-13H2,1-3H3.
What are the key properties of 1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 356.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3715051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).