1,3-dibenzyl-2-[3-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]imidazolidine

C30H32N2O — CID 3119906

IUPAC1,3-dibenzyl-2-[3-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]imidazolidine
SMILESC1=CCC(COc2cccc(C3N(Cc4ccccc4)CCN3Cc3ccccc3)c2)C=C1
InChIInChI=1S/C30H32N2O/c1-4-11-25(12-5-1)22-31-19-20-32(23-26-13-6-2-7-14-26)30(31)28-17-10-18-29(21-28)33-24-27-15-8-3-9-16-27/h1-15,17-18,21,27,30H,16,19-20,22-24H2
InChIKeyIORPYSWXBWTLHJ-UHFFFAOYSA-N
MW436.60 g/mol
LogP6.21
Rot. Bonds8

About 1,3-dibenzyl-2-[3-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]imidazolidine

1,3-dibenzyl-2-[3-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]imidazolidine (PubChem CID 3119906) has the molecular formula C30H32N2O and a molecular weight of 436.60 g/mol. Its IUPAC name is 1,3-dibenzyl-2-[3-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]imidazolidine.

Molecular Properties

Compound Name1,3-dibenzyl-2-[3-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]imidazolidine
PubChem CID3119906
Molecular FormulaC30H32N2O
Molecular Weight436.60 g/mol
Exact Mass436.25
IUPAC Name1,3-dibenzyl-2-[3-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]imidazolidine
SMILESC1=CCC(COc2cccc(C3N(Cc4ccccc4)CCN3Cc3ccccc3)c2)C=C1
InChIInChI=1S/C30H32N2O/c1-4-11-25(12-5-1)22-31-19-20-32(23-26-13-6-2-7-14-26)30(31)28-17-10-18-29(21-28)33-24-27-15-8-3-9-16-27/h1-15,17-18,21,27,30H,16,19-20,22-24H2
InChIKeyIORPYSWXBWTLHJ-UHFFFAOYSA-N
XLogP6.21
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-2-[3-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]imidazolidine?
The IUPAC name of 1,3-dibenzyl-2-[3-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]imidazolidine (CID 3119906) is 1,3-dibenzyl-2-[3-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]imidazolidine.
What is the SMILES notation for 1,3-dibenzyl-2-[3-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]imidazolidine?
The canonical SMILES for 1,3-dibenzyl-2-[3-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]imidazolidine is C1=CCC(COc2cccc(C3N(Cc4ccccc4)CCN3Cc3ccccc3)c2)C=C1.
What is the InChIKey of 1,3-dibenzyl-2-[3-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]imidazolidine?
The InChIKey is IORPYSWXBWTLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O/c1-4-11-25(12-5-1)22-31-19-20-32(23-26-13-6-2-7-14-26)30(31)28-17-10-18-29(21-28)33-24-27-15-8-3-9-16-27/h1-15,17-18,21,27,30H,16,19-20,22-24H2.
What are the key properties of 1,3-dibenzyl-2-[3-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]imidazolidine?
1,3-dibenzyl-2-[3-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]imidazolidine has a molecular weight of 436.60 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-2-[3-(cyclohexa-2,4-dien-1-ylmethoxy)phenyl]imidazolidine is sourced from PubChem (CID 3119906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).