3-[6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]propanamide

C25H33N3O2 — CID 132778423

IUPAC3-[6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]propanamide
SMILESCCCN1CCN(CCC(N)=O)CC(Cc2ccccc2-c2ccc(C)cc2)C1=O
InChIInChI=1S/C25H33N3O2/c1-3-13-28-16-15-27(14-12-24(26)29)18-22(25(28)30)17-21-6-4-5-7-23(21)20-10-8-19(2)9-11-20/h4-11,22H,3,12-18H2,1-2H3,(H2,26,29)
InChIKeyDZBPCVWVGVFZCL-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.25
Rot. Bonds8

About 3-[6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]propanamide

3-[6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]propanamide (PubChem CID 132778423) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 3-[6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound Name3-[6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]propanamide
PubChem CID132778423
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name3-[6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]propanamide
SMILESCCCN1CCN(CCC(N)=O)CC(Cc2ccccc2-c2ccc(C)cc2)C1=O
InChIInChI=1S/C25H33N3O2/c1-3-13-28-16-15-27(14-12-24(26)29)18-22(25(28)30)17-21-6-4-5-7-23(21)20-10-8-19(2)9-11-20/h4-11,22H,3,12-18H2,1-2H3,(H2,26,29)
InChIKeyDZBPCVWVGVFZCL-UHFFFAOYSA-N
XLogP3.25
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]propanamide?
The IUPAC name of 3-[6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]propanamide (CID 132778423) is 3-[6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for 3-[6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for 3-[6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]propanamide is CCCN1CCN(CCC(N)=O)CC(Cc2ccccc2-c2ccc(C)cc2)C1=O.
What is the InChIKey of 3-[6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]propanamide?
The InChIKey is DZBPCVWVGVFZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-3-13-28-16-15-27(14-12-24(26)29)18-22(25(28)30)17-21-6-4-5-7-23(21)20-10-8-19(2)9-11-20/h4-11,22H,3,12-18H2,1-2H3,(H2,26,29).
What are the key properties of 3-[6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]propanamide?
3-[6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]propanamide has a molecular weight of 407.56 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 132778423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).