1,3-bis[(4-methoxyphenyl)methyl]-2-(2,3,4-trimethoxyphenyl)-1,3-diazinane

C29H36N2O5 — CID 3928652

IUPAC1,3-bis[(4-methoxyphenyl)methyl]-2-(2,3,4-trimethoxyphenyl)-1,3-diazinane
SMILESCOc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C29H36N2O5/c1-32-23-11-7-21(8-12-23)19-30-17-6-18-31(20-22-9-13-24(33-2)14-10-22)29(30)25-15-16-26(34-3)28(36-5)27(25)35-4/h7-16,29H,6,17-20H2,1-5H3
InChIKeyCIXUUYQISVXTLF-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.14
Rot. Bonds10

About 1,3-bis[(4-methoxyphenyl)methyl]-2-(2,3,4-trimethoxyphenyl)-1,3-diazinane

1,3-bis[(4-methoxyphenyl)methyl]-2-(2,3,4-trimethoxyphenyl)-1,3-diazinane (PubChem CID 3928652) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is 1,3-bis[(4-methoxyphenyl)methyl]-2-(2,3,4-trimethoxyphenyl)-1,3-diazinane.

Molecular Properties

Compound Name1,3-bis[(4-methoxyphenyl)methyl]-2-(2,3,4-trimethoxyphenyl)-1,3-diazinane
PubChem CID3928652
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name1,3-bis[(4-methoxyphenyl)methyl]-2-(2,3,4-trimethoxyphenyl)-1,3-diazinane
SMILESCOc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C29H36N2O5/c1-32-23-11-7-21(8-12-23)19-30-17-6-18-31(20-22-9-13-24(33-2)14-10-22)29(30)25-15-16-26(34-3)28(36-5)27(25)35-4/h7-16,29H,6,17-20H2,1-5H3
InChIKeyCIXUUYQISVXTLF-UHFFFAOYSA-N
XLogP5.14
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4-methoxyphenyl)methyl]-2-(2,3,4-trimethoxyphenyl)-1,3-diazinane?
The IUPAC name of 1,3-bis[(4-methoxyphenyl)methyl]-2-(2,3,4-trimethoxyphenyl)-1,3-diazinane (CID 3928652) is 1,3-bis[(4-methoxyphenyl)methyl]-2-(2,3,4-trimethoxyphenyl)-1,3-diazinane.
What is the SMILES notation for 1,3-bis[(4-methoxyphenyl)methyl]-2-(2,3,4-trimethoxyphenyl)-1,3-diazinane?
The canonical SMILES for 1,3-bis[(4-methoxyphenyl)methyl]-2-(2,3,4-trimethoxyphenyl)-1,3-diazinane is COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccc(OC)c(OC)c2OC)cc1.
What is the InChIKey of 1,3-bis[(4-methoxyphenyl)methyl]-2-(2,3,4-trimethoxyphenyl)-1,3-diazinane?
The InChIKey is CIXUUYQISVXTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-32-23-11-7-21(8-12-23)19-30-17-6-18-31(20-22-9-13-24(33-2)14-10-22)29(30)25-15-16-26(34-3)28(36-5)27(25)35-4/h7-16,29H,6,17-20H2,1-5H3.
What are the key properties of 1,3-bis[(4-methoxyphenyl)methyl]-2-(2,3,4-trimethoxyphenyl)-1,3-diazinane?
1,3-bis[(4-methoxyphenyl)methyl]-2-(2,3,4-trimethoxyphenyl)-1,3-diazinane has a molecular weight of 492.62 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-methoxyphenyl)methyl]-2-(2,3,4-trimethoxyphenyl)-1,3-diazinane is sourced from PubChem (CID 3928652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).