4-(3,5-dibenzyl-4-oxo-1,3,5-triazinan-1-yl)butanal

C21H25N3O2 — CID 10360602

IUPAC4-(3,5-dibenzyl-4-oxo-1,3,5-triazinan-1-yl)butanal
SMILESO=CCCCN1CN(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H25N3O2/c25-14-8-7-13-22-17-23(15-19-9-3-1-4-10-19)21(26)24(18-22)16-20-11-5-2-6-12-20/h1-6,9-12,14H,7-8,13,15-18H2
InChIKeyVXTLHOGQUMFTGB-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.32
Rot. Bonds8

About 4-(3,5-dibenzyl-4-oxo-1,3,5-triazinan-1-yl)butanal

4-(3,5-dibenzyl-4-oxo-1,3,5-triazinan-1-yl)butanal (PubChem CID 10360602) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-(3,5-dibenzyl-4-oxo-1,3,5-triazinan-1-yl)butanal.

Molecular Properties

Compound Name4-(3,5-dibenzyl-4-oxo-1,3,5-triazinan-1-yl)butanal
PubChem CID10360602
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name4-(3,5-dibenzyl-4-oxo-1,3,5-triazinan-1-yl)butanal
SMILESO=CCCCN1CN(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H25N3O2/c25-14-8-7-13-22-17-23(15-19-9-3-1-4-10-19)21(26)24(18-22)16-20-11-5-2-6-12-20/h1-6,9-12,14H,7-8,13,15-18H2
InChIKeyVXTLHOGQUMFTGB-UHFFFAOYSA-N
XLogP3.32
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 115017901
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CID 10384909
3-(1-benzylazetidin-3-yl)propanal
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3-(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)propanal
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1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one
CID 59057333
3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 165353165
3-(2-oxo-3-phenylimidazolidin-1-yl)propanal
CID 84786113
1-benzyl-4-butylpiperazine;ethane
CID 90954358
4-(1,3-dioxoisoindol-2-yl)butanal;ethane
CID 145335589
1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone
CID 10676220
1,3-dibenzyl-2,4-dihydrobenzo[g]quinazoline-5,10-dione
CID 122209546
4-benzyl-1-butylpiperazine-2,6-dione
CID 58822020

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dibenzyl-4-oxo-1,3,5-triazinan-1-yl)butanal?
The IUPAC name of 4-(3,5-dibenzyl-4-oxo-1,3,5-triazinan-1-yl)butanal (CID 10360602) is 4-(3,5-dibenzyl-4-oxo-1,3,5-triazinan-1-yl)butanal.
What is the SMILES notation for 4-(3,5-dibenzyl-4-oxo-1,3,5-triazinan-1-yl)butanal?
The canonical SMILES for 4-(3,5-dibenzyl-4-oxo-1,3,5-triazinan-1-yl)butanal is O=CCCCN1CN(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1.
What is the InChIKey of 4-(3,5-dibenzyl-4-oxo-1,3,5-triazinan-1-yl)butanal?
The InChIKey is VXTLHOGQUMFTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-14-8-7-13-22-17-23(15-19-9-3-1-4-10-19)21(26)24(18-22)16-20-11-5-2-6-12-20/h1-6,9-12,14H,7-8,13,15-18H2.
What are the key properties of 4-(3,5-dibenzyl-4-oxo-1,3,5-triazinan-1-yl)butanal?
4-(3,5-dibenzyl-4-oxo-1,3,5-triazinan-1-yl)butanal has a molecular weight of 351.45 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dibenzyl-4-oxo-1,3,5-triazinan-1-yl)butanal is sourced from PubChem (CID 10360602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).