1-phenylmethoxy-5-(1,4,7-triazonan-1-ylmethyl)pyrrolidin-2-one

C18H28N4O2 — CID 67571689

IUPAC1-phenylmethoxy-5-(1,4,7-triazonan-1-ylmethyl)pyrrolidin-2-one
SMILESO=C1CCC(CN2CCNCCNCC2)N1OCc1ccccc1
InChIInChI=1S/C18H28N4O2/c23-18-7-6-17(14-21-12-10-19-8-9-20-11-13-21)22(18)24-15-16-4-2-1-3-5-16/h1-5,17,19-20H,6-15H2
InChIKeyYWXUMAVJLHZLDN-UHFFFAOYSA-N
MW332.45 g/mol
LogP0.60
Rot. Bonds5

About 1-phenylmethoxy-5-(1,4,7-triazonan-1-ylmethyl)pyrrolidin-2-one

1-phenylmethoxy-5-(1,4,7-triazonan-1-ylmethyl)pyrrolidin-2-one (PubChem CID 67571689) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-phenylmethoxy-5-(1,4,7-triazonan-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-phenylmethoxy-5-(1,4,7-triazonan-1-ylmethyl)pyrrolidin-2-one
PubChem CID67571689
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-phenylmethoxy-5-(1,4,7-triazonan-1-ylmethyl)pyrrolidin-2-one
SMILESO=C1CCC(CN2CCNCCNCC2)N1OCc1ccccc1
InChIInChI=1S/C18H28N4O2/c23-18-7-6-17(14-21-12-10-19-8-9-20-11-13-21)22(18)24-15-16-4-2-1-3-5-16/h1-5,17,19-20H,6-15H2
InChIKeyYWXUMAVJLHZLDN-UHFFFAOYSA-N
XLogP0.60
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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5-(2-methoxy-1,3-dithian-2-yl)-1-phenylmethoxypyrrolidin-2-one
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CID 11154253
azane;1-benzylpiperazine
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CID 45072579

Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxy-5-(1,4,7-triazonan-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-phenylmethoxy-5-(1,4,7-triazonan-1-ylmethyl)pyrrolidin-2-one (CID 67571689) is 1-phenylmethoxy-5-(1,4,7-triazonan-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-phenylmethoxy-5-(1,4,7-triazonan-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-phenylmethoxy-5-(1,4,7-triazonan-1-ylmethyl)pyrrolidin-2-one is O=C1CCC(CN2CCNCCNCC2)N1OCc1ccccc1.
What is the InChIKey of 1-phenylmethoxy-5-(1,4,7-triazonan-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is YWXUMAVJLHZLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c23-18-7-6-17(14-21-12-10-19-8-9-20-11-13-21)22(18)24-15-16-4-2-1-3-5-16/h1-5,17,19-20H,6-15H2.
What are the key properties of 1-phenylmethoxy-5-(1,4,7-triazonan-1-ylmethyl)pyrrolidin-2-one?
1-phenylmethoxy-5-(1,4,7-triazonan-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 332.45 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxy-5-(1,4,7-triazonan-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 67571689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).