2-[azepan-3-yl(methyl)amino]-1-pyrrolidin-1-ylethanone

C13H25N3O — CID 114218547

IUPAC2-[azepan-3-yl(methyl)amino]-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)C1CCCCNC1
InChIInChI=1S/C13H25N3O/c1-15(12-6-2-3-7-14-10-12)11-13(17)16-8-4-5-9-16/h12,14H,2-11H2,1H3
InChIKeyRFGNMSLGVAJZMI-UHFFFAOYSA-N
MW239.36 g/mol
LogP0.68
Rot. Bonds3

About 2-[azepan-3-yl(methyl)amino]-1-pyrrolidin-1-ylethanone

2-[azepan-3-yl(methyl)amino]-1-pyrrolidin-1-ylethanone (PubChem CID 114218547) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-[azepan-3-yl(methyl)amino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[azepan-3-yl(methyl)amino]-1-pyrrolidin-1-ylethanone
PubChem CID114218547
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name2-[azepan-3-yl(methyl)amino]-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)C1CCCCNC1
InChIInChI=1S/C13H25N3O/c1-15(12-6-2-3-7-14-10-12)11-13(17)16-8-4-5-9-16/h12,14H,2-11H2,1H3
InChIKeyRFGNMSLGVAJZMI-UHFFFAOYSA-N
XLogP0.68
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl(pyrrolidin-3-yl)amino]-1-piperidin-1-ylethanone
CID 63301733
1-(azepan-1-yl)-2-[methyl(pyrrolidin-3-yl)amino]ethanone;hydrochloride
CID 119922846
2-[azepan-4-yl(methyl)amino]-1-piperidin-1-ylethanone
CID 104979550
1-(azocan-1-yl)-2-[methyl(piperidin-4-yl)amino]ethanone
CID 43607197
2-[methyl(piperidin-4-yl)amino]-1-piperidin-1-ylethanone;hydrochloride
CID 119913231
2-[methyl(pyrrolidin-3-yl)amino]-1-morpholin-4-ylethanone
CID 63301630
2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-1-(azocan-1-yl)ethanone
CID 61232607
2-[(4-hydroxycyclohexyl)-methylamino]-1-pyrrolidin-1-ylethanone
CID 114762459
2-[methyl-(1-methylpiperidin-4-yl)amino]-1-piperidin-1-ylethanone
CID 175826777
N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide
CID 63005448
1-[2-[cycloheptyl(methyl)amino]acetyl]piperidine-4-carboxylic acid
CID 62657437
3,3-dimethyl-1-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]piperidin-1-yl]butan-1-one
CID 140912225

Frequently Asked Questions

What is the IUPAC name of 2-[azepan-3-yl(methyl)amino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[azepan-3-yl(methyl)amino]-1-pyrrolidin-1-ylethanone (CID 114218547) is 2-[azepan-3-yl(methyl)amino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[azepan-3-yl(methyl)amino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[azepan-3-yl(methyl)amino]-1-pyrrolidin-1-ylethanone is CN(CC(=O)N1CCCC1)C1CCCCNC1.
What is the InChIKey of 2-[azepan-3-yl(methyl)amino]-1-pyrrolidin-1-ylethanone?
The InChIKey is RFGNMSLGVAJZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-15(12-6-2-3-7-14-10-12)11-13(17)16-8-4-5-9-16/h12,14H,2-11H2,1H3.
What are the key properties of 2-[azepan-3-yl(methyl)amino]-1-pyrrolidin-1-ylethanone?
2-[azepan-3-yl(methyl)amino]-1-pyrrolidin-1-ylethanone has a molecular weight of 239.36 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[azepan-3-yl(methyl)amino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 114218547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).