3-methyl-1-(pyrrolidin-3-ylmethyl)-1,4-diazepan-2-one

C11H21N3O — CID 115102005

IUPAC3-methyl-1-(pyrrolidin-3-ylmethyl)-1,4-diazepan-2-one
SMILESCC1NCCCN(CC2CCNC2)C1=O
InChIInChI=1S/C11H21N3O/c1-9-11(15)14(6-2-4-13-9)8-10-3-5-12-7-10/h9-10,12-13H,2-8H2,1H3
InChIKeyNERAUNISMZXBJD-UHFFFAOYSA-N
MW211.31 g/mol
LogP-0.19
Rot. Bonds2

About 3-methyl-1-(pyrrolidin-3-ylmethyl)-1,4-diazepan-2-one

3-methyl-1-(pyrrolidin-3-ylmethyl)-1,4-diazepan-2-one (PubChem CID 115102005) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 3-methyl-1-(pyrrolidin-3-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name3-methyl-1-(pyrrolidin-3-ylmethyl)-1,4-diazepan-2-one
PubChem CID115102005
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name3-methyl-1-(pyrrolidin-3-ylmethyl)-1,4-diazepan-2-one
SMILESCC1NCCCN(CC2CCNC2)C1=O
InChIInChI=1S/C11H21N3O/c1-9-11(15)14(6-2-4-13-9)8-10-3-5-12-7-10/h9-10,12-13H,2-8H2,1H3
InChIKeyNERAUNISMZXBJD-UHFFFAOYSA-N
XLogP-0.19
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[(1-methylpiperidin-3-yl)methyl]-1,4-diazepan-2-one
CID 115102053
1-ethyl-3-methyl-1,4-diazocan-2-one
CID 117016221
3-methyl-1-(2-oxopropyl)-1,4-diazepan-2-one
CID 115102162
1-(2-methoxyethyl)-3-methyl-1,4-diazepan-2-one
CID 63258997
N-(cyclopropylmethyl)-2-(3-methyl-2-oxo-1,4-diazepan-1-yl)acetamide
CID 63258995
1-(pyrrolidin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
CID 84807581
1-[(3,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 63258782
3-methyl-1-(4-methylpentyl)-1,4-diazepan-2-one
CID 83160675
1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 63258827
3-methyl-1-[(1-methylpiperidin-2-yl)methyl]piperazin-2-one
CID 115101940
N-cyclohexyl-2-(3-methyl-2-oxo-1,4-diazepan-1-yl)acetamide
CID 63258592
4-[[(3R)-pyrrolidin-3-yl]methyl]piperazin-2-one
CID 86323546

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(pyrrolidin-3-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 3-methyl-1-(pyrrolidin-3-ylmethyl)-1,4-diazepan-2-one (CID 115102005) is 3-methyl-1-(pyrrolidin-3-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 3-methyl-1-(pyrrolidin-3-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 3-methyl-1-(pyrrolidin-3-ylmethyl)-1,4-diazepan-2-one is CC1NCCCN(CC2CCNC2)C1=O.
What is the InChIKey of 3-methyl-1-(pyrrolidin-3-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is NERAUNISMZXBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-9-11(15)14(6-2-4-13-9)8-10-3-5-12-7-10/h9-10,12-13H,2-8H2,1H3.
What are the key properties of 3-methyl-1-(pyrrolidin-3-ylmethyl)-1,4-diazepan-2-one?
3-methyl-1-(pyrrolidin-3-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 211.31 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(pyrrolidin-3-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 115102005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).