4-[(1-methylpyrrolidin-2-yl)methyl]-1,4-diazepan-5-one

C11H21N3O — CID 115100457

IUPAC4-[(1-methylpyrrolidin-2-yl)methyl]-1,4-diazepan-5-one
SMILESCN1CCCC1CN1CCNCCC1=O
InChIInChI=1S/C11H21N3O/c1-13-7-2-3-10(13)9-14-8-6-12-5-4-11(14)15/h10,12H,2-9H2,1H3
InChIKeyGURNYUAKNWOEPF-UHFFFAOYSA-N
MW211.31 g/mol
LogP-0.10
Rot. Bonds2

About 4-[(1-methylpyrrolidin-2-yl)methyl]-1,4-diazepan-5-one

4-[(1-methylpyrrolidin-2-yl)methyl]-1,4-diazepan-5-one (PubChem CID 115100457) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 4-[(1-methylpyrrolidin-2-yl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(1-methylpyrrolidin-2-yl)methyl]-1,4-diazepan-5-one
PubChem CID115100457
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name4-[(1-methylpyrrolidin-2-yl)methyl]-1,4-diazepan-5-one
SMILESCN1CCCC1CN1CCNCCC1=O
InChIInChI=1S/C11H21N3O/c1-13-7-2-3-10(13)9-14-8-6-12-5-4-11(14)15/h10,12H,2-9H2,1H3
InChIKeyGURNYUAKNWOEPF-UHFFFAOYSA-N
XLogP-0.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrrolidin-2-yl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(1-methylpyrrolidin-2-yl)methyl]-1,4-diazepan-5-one (CID 115100457) is 4-[(1-methylpyrrolidin-2-yl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(1-methylpyrrolidin-2-yl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(1-methylpyrrolidin-2-yl)methyl]-1,4-diazepan-5-one is CN1CCCC1CN1CCNCCC1=O.
What is the InChIKey of 4-[(1-methylpyrrolidin-2-yl)methyl]-1,4-diazepan-5-one?
The InChIKey is GURNYUAKNWOEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-13-7-2-3-10(13)9-14-8-6-12-5-4-11(14)15/h10,12H,2-9H2,1H3.
What are the key properties of 4-[(1-methylpyrrolidin-2-yl)methyl]-1,4-diazepan-5-one?
4-[(1-methylpyrrolidin-2-yl)methyl]-1,4-diazepan-5-one has a molecular weight of 211.31 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrrolidin-2-yl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 115100457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).