7,7-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one

C13H21N3O — CID 20590219

IUPAC7,7-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one
SMILESCNC1CCCC(C)(C)N(c2cc[nH]c2)C1=O
InChIInChI=1S/C13H21N3O/c1-13(2)7-4-5-11(14-3)12(17)16(13)10-6-8-15-9-10/h6,8-9,11,14-15H,4-5,7H2,1-3H3
InChIKeyMVVASUADGWLJRO-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.90
Rot. Bonds2

About 7,7-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one

7,7-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one (PubChem CID 20590219) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 7,7-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one
PubChem CID20590219
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name7,7-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one
SMILESCNC1CCCC(C)(C)N(c2cc[nH]c2)C1=O
InChIInChI=1S/C13H21N3O/c1-13(2)7-4-5-11(14-3)12(17)16(13)10-6-8-15-9-10/h6,8-9,11,14-15H,4-5,7H2,1-3H3
InChIKeyMVVASUADGWLJRO-UHFFFAOYSA-N
XLogP1.90
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-7,7-dimethyl-3-(methylamino)azepan-2-one
CID 22985285
1-(2,2-dimethylpropyl)-7,7-dimethyl-3-(methylamino)azepan-2-one
CID 22985276
1-cyclobut-2-en-1-yl-7,7-dimethyl-3-(methylamino)azepan-2-one
CID 22984633
7,7-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one
CID 20590235
7,7-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
CID 20590216
(3S)-1-methyl-3-(methylamino)pyrrolidin-2-one
CID 94236128
3-(methylamino)-1-phenylazepan-2-one
CID 20589821
3-(methylamino)-1-(4-methylpiperazin-1-yl)piperidin-2-one
CID 83024236
7,7-dimethyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one;7,7-dimethyl-3-(methylamino)-1-phenylazepan-2-one;7,7-dimethyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;7,7-dimethyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;7,7-dimethyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;7,7-dimethyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;7,7-dimethyl-3-(methylamino)-1-(1H-pyrrol-2-yl)azepan-2-one;7,7-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one;7,7-dimethyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;7,7-dimethyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one;7,7-dimethyl-3-(methylamino)-1-thiophen-3-ylazepan-2-one;1-(furan-2-yl)-7,7-dimethyl-3-(methylamino)azepan-2-one;1-(furan-3-yl)-7,7-dimethyl-3-(methylamino)azepan-2-one;1-(1H-imidazol-5-yl)-7,7-dimethyl-3-(methylamino)azepan-2-one
CID 157349429
1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(methylamino)piperidin-2-one
CID 107165265
(3S)-1-diaminophosphoryl-3-(methylamino)piperidin-2-one
CID 86599757
3-(methylamino)-1-pyrimidin-5-ylpiperidin-2-one
CID 107590126

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one?
The IUPAC name of 7,7-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one (CID 20590219) is 7,7-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one.
What is the SMILES notation for 7,7-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one?
The canonical SMILES for 7,7-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one is CNC1CCCC(C)(C)N(c2cc[nH]c2)C1=O.
What is the InChIKey of 7,7-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one?
The InChIKey is MVVASUADGWLJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-13(2)7-4-5-11(14-3)12(17)16(13)10-6-8-15-9-10/h6,8-9,11,14-15H,4-5,7H2,1-3H3.
What are the key properties of 7,7-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one?
7,7-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one has a molecular weight of 235.33 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one is sourced from PubChem (CID 20590219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).