3-amino-1-[2-(dimethylamino)-2-hydroxyethyl]azepan-2-one

C10H21N3O2 — CID 22945909

IUPAC3-amino-1-[2-(dimethylamino)-2-hydroxyethyl]azepan-2-one
SMILESCN(C)C(O)CN1CCCCC(N)C1=O
InChIInChI=1S/C10H21N3O2/c1-12(2)9(14)7-13-6-4-3-5-8(11)10(13)15/h8-9,14H,3-7,11H2,1-2H3
InChIKeyBGVVNMHOUMEQBW-UHFFFAOYSA-N
MW215.30 g/mol
LogP-0.79
Rot. Bonds3

About 3-amino-1-[2-(dimethylamino)-2-hydroxyethyl]azepan-2-one

3-amino-1-[2-(dimethylamino)-2-hydroxyethyl]azepan-2-one (PubChem CID 22945909) has the molecular formula C10H21N3O2 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-amino-1-[2-(dimethylamino)-2-hydroxyethyl]azepan-2-one.

Molecular Properties

Compound Name3-amino-1-[2-(dimethylamino)-2-hydroxyethyl]azepan-2-one
PubChem CID22945909
Molecular FormulaC10H21N3O2
Molecular Weight215.30 g/mol
Exact Mass215.16
IUPAC Name3-amino-1-[2-(dimethylamino)-2-hydroxyethyl]azepan-2-one
SMILESCN(C)C(O)CN1CCCCC(N)C1=O
InChIInChI=1S/C10H21N3O2/c1-12(2)9(14)7-13-6-4-3-5-8(11)10(13)15/h8-9,14H,3-7,11H2,1-2H3
InChIKeyBGVVNMHOUMEQBW-UHFFFAOYSA-N
XLogP-0.79
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-1-[2-(dimethylamino)ethyl]piperidin-2-one
CID 95354967
(3S)-3-amino-1-hydroxyazepan-2-one
CID 16752816
2-(3-amino-2-oxoazonan-1-yl)acetic acid
CID 23322748
2-[(3S)-3-amino-2-oxoazepan-1-yl]-N-methyl-N-phenylacetamide
CID 155290574
3-amino-1-(2-oxopropyl)piperidin-2-one
CID 71595862
(3S)-3-amino-1-prop-2-enylazepan-2-one
CID 45088991
3-amino-1-(2-hydroxy-4,4-dimethylpentyl)pyrrolidin-2-one
CID 107159444
3-amino-1-(2-phenylpropyl)pyrrolidin-2-one
CID 104591592
(3S)-3-amino-1-methylazepan-2-one
CID 14003483
3-amino-1-propan-2-ylazepan-2-one
CID 45096497
(2S)-2-amino-3-(3-amino-2-oxopyrrolidin-1-yl)propanoic acid
CID 178147603
methyl 2-[(3S)-3-amino-2-oxopiperidin-1-yl]acetate
CID 10583700

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(dimethylamino)-2-hydroxyethyl]azepan-2-one?
The IUPAC name of 3-amino-1-[2-(dimethylamino)-2-hydroxyethyl]azepan-2-one (CID 22945909) is 3-amino-1-[2-(dimethylamino)-2-hydroxyethyl]azepan-2-one.
What is the SMILES notation for 3-amino-1-[2-(dimethylamino)-2-hydroxyethyl]azepan-2-one?
The canonical SMILES for 3-amino-1-[2-(dimethylamino)-2-hydroxyethyl]azepan-2-one is CN(C)C(O)CN1CCCCC(N)C1=O.
What is the InChIKey of 3-amino-1-[2-(dimethylamino)-2-hydroxyethyl]azepan-2-one?
The InChIKey is BGVVNMHOUMEQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2/c1-12(2)9(14)7-13-6-4-3-5-8(11)10(13)15/h8-9,14H,3-7,11H2,1-2H3.
What are the key properties of 3-amino-1-[2-(dimethylamino)-2-hydroxyethyl]azepan-2-one?
3-amino-1-[2-(dimethylamino)-2-hydroxyethyl]azepan-2-one has a molecular weight of 215.30 g/mol, XLogP of -0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(dimethylamino)-2-hydroxyethyl]azepan-2-one is sourced from PubChem (CID 22945909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).