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

C22H30N2O3 — CID 4201930

IUPAC1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(OC)c(C(c2ccccc2C)N2CCCNCC2)cc1OC
InChIInChI=1S/C22H30N2O3/c1-16-8-5-6-9-17(16)22(24-12-7-10-23-11-13-24)18-14-20(26-3)21(27-4)15-19(18)25-2/h5-6,8-9,14-15,22-23H,7,10-13H2,1-4H3
InChIKeyMXVQYKKBTZGDMD-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.41
Rot. Bonds6

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

1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 4201930) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
PubChem CID4201930
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(OC)c(C(c2ccccc2C)N2CCCNCC2)cc1OC
InChIInChI=1S/C22H30N2O3/c1-16-8-5-6-9-17(16)22(24-12-7-10-23-11-13-24)18-14-20(26-3)21(27-4)15-19(18)25-2/h5-6,8-9,14-15,22-23H,7,10-13H2,1-4H3
InChIKeyMXVQYKKBTZGDMD-UHFFFAOYSA-N
XLogP3.41
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-bromo-4,5-dimethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3824077
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3715051
1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3663776
1-[(2,3-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3503340
1-[1-benzothiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4669160
1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3742611
1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4586881
1-[bis(2-methoxyphenyl)methyl]piperazine
CID 5183937
1-[(3,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3504603
1-[(2-methylphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3657426
1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3761788
1-[(2-bromophenyl)-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3490266

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane (CID 4201930) is 1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane is COc1cc(OC)c(C(c2ccccc2C)N2CCCNCC2)cc1OC.
What is the InChIKey of 1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is MXVQYKKBTZGDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-16-8-5-6-9-17(16)22(24-12-7-10-23-11-13-24)18-14-20(26-3)21(27-4)15-19(18)25-2/h5-6,8-9,14-15,22-23H,7,10-13H2,1-4H3.
What are the key properties of 1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 370.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 4201930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).