4-(1,3-dibenzyl-1,3-diazinan-2-yl)-N,N-dimethylaniline

C26H31N3 — CID 11058126

IUPAC4-(1,3-dibenzyl-1,3-diazinan-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2N(Cc3ccccc3)CCCN2Cc2ccccc2)cc1
InChIInChI=1S/C26H31N3/c1-27(2)25-16-14-24(15-17-25)26-28(20-22-10-5-3-6-11-22)18-9-19-29(26)21-23-12-7-4-8-13-23/h3-8,10-17,26H,9,18-21H2,1-2H3
InChIKeyOBKYMEJVMLCDHU-UHFFFAOYSA-N
MW385.56 g/mol
LogP5.16
Rot. Bonds6

About 4-(1,3-dibenzyl-1,3-diazinan-2-yl)-N,N-dimethylaniline

4-(1,3-dibenzyl-1,3-diazinan-2-yl)-N,N-dimethylaniline (PubChem CID 11058126) has the molecular formula C26H31N3 and a molecular weight of 385.56 g/mol. Its IUPAC name is 4-(1,3-dibenzyl-1,3-diazinan-2-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(1,3-dibenzyl-1,3-diazinan-2-yl)-N,N-dimethylaniline
PubChem CID11058126
Molecular FormulaC26H31N3
Molecular Weight385.56 g/mol
Exact Mass385.25
IUPAC Name4-(1,3-dibenzyl-1,3-diazinan-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2N(Cc3ccccc3)CCCN2Cc2ccccc2)cc1
InChIInChI=1S/C26H31N3/c1-27(2)25-16-14-24(15-17-25)26-28(20-22-10-5-3-6-11-22)18-9-19-29(26)21-23-12-7-4-8-13-23/h3-8,10-17,26H,9,18-21H2,1-2H3
InChIKeyOBKYMEJVMLCDHU-UHFFFAOYSA-N
XLogP5.16
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.56
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dibenzyl-1,3-diazinan-2-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(1,3-dibenzyl-1,3-diazinan-2-yl)-N,N-dimethylaniline (CID 11058126) is 4-(1,3-dibenzyl-1,3-diazinan-2-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(1,3-dibenzyl-1,3-diazinan-2-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(1,3-dibenzyl-1,3-diazinan-2-yl)-N,N-dimethylaniline is CN(C)c1ccc(C2N(Cc3ccccc3)CCCN2Cc2ccccc2)cc1.
What is the InChIKey of 4-(1,3-dibenzyl-1,3-diazinan-2-yl)-N,N-dimethylaniline?
The InChIKey is OBKYMEJVMLCDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3/c1-27(2)25-16-14-24(15-17-25)26-28(20-22-10-5-3-6-11-22)18-9-19-29(26)21-23-12-7-4-8-13-23/h3-8,10-17,26H,9,18-21H2,1-2H3.
What are the key properties of 4-(1,3-dibenzyl-1,3-diazinan-2-yl)-N,N-dimethylaniline?
4-(1,3-dibenzyl-1,3-diazinan-2-yl)-N,N-dimethylaniline has a molecular weight of 385.56 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dibenzyl-1,3-diazinan-2-yl)-N,N-dimethylaniline is sourced from PubChem (CID 11058126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).