1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane

C22H30N2O3 — CID 3326663

IUPAC1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1cccc(C(c2ccc(OC)cc2OC)N2CCCNCC2)c1
InChIInChI=1S/C22H30N2O3/c1-4-27-19-8-5-7-17(15-19)22(24-13-6-11-23-12-14-24)20-10-9-18(25-2)16-21(20)26-3/h5,7-10,15-16,22-23H,4,6,11-14H2,1-3H3
InChIKeyVPWQSGKDONFJDL-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.49
Rot. Bonds7

About 1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane

1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3326663) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3326663
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
SMILESCCOc1cccc(C(c2ccc(OC)cc2OC)N2CCCNCC2)c1
InChIInChI=1S/C22H30N2O3/c1-4-27-19-8-5-7-17(15-19)22(24-13-6-11-23-12-14-24)20-10-9-18(25-2)16-21(20)26-3/h5,7-10,15-16,22-23H,4,6,11-14H2,1-3H3
InChIKeyVPWQSGKDONFJDL-UHFFFAOYSA-N
XLogP3.49
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3832426
1-[(3-ethoxyphenyl)-(4-methoxyphenyl)methyl]piperazine
CID 3289491
1-[(2,3-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]piperazine
CID 3922190
1-[(3-ethoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 4308636
1-[(2,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3831792
1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3842624
1-[(2,4-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3817195
1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3847657
1-[(2-bromophenyl)-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3490266
1-[1,3-benzodioxol-5-yl-(2,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3714550
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]-1,4-diazepane
CID 5106734
1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3346383

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane (CID 3326663) is 1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane is CCOc1cccc(C(c2ccc(OC)cc2OC)N2CCCNCC2)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is VPWQSGKDONFJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-4-27-19-8-5-7-17(15-19)22(24-13-6-11-23-12-14-24)20-10-9-18(25-2)16-21(20)26-3/h5,7-10,15-16,22-23H,4,6,11-14H2,1-3H3.
What are the key properties of 1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane?
1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 370.49 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3326663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).