3-amino-7-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)heptan-2-one

C15H28N2O2 — CID 142831802

IUPAC3-amino-7-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)heptan-2-one
SMILESCCOC1=NC(CCCCC(N)C(C)=O)CCCC1
InChIInChI=1S/C15H28N2O2/c1-3-19-15-11-7-5-9-13(17-15)8-4-6-10-14(16)12(2)18/h13-14H,3-11,16H2,1-2H3
InChIKeyAZDYIHQSZSZXJG-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.84
Rot. Bonds7

About 3-amino-7-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)heptan-2-one

3-amino-7-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)heptan-2-one (PubChem CID 142831802) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-amino-7-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)heptan-2-one.

Molecular Properties

Compound Name3-amino-7-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)heptan-2-one
PubChem CID142831802
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name3-amino-7-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)heptan-2-one
SMILESCCOC1=NC(CCCCC(N)C(C)=O)CCCC1
InChIInChI=1S/C15H28N2O2/c1-3-19-15-11-7-5-9-13(17-15)8-4-6-10-14(16)12(2)18/h13-14H,3-11,16H2,1-2H3
InChIKeyAZDYIHQSZSZXJG-UHFFFAOYSA-N
XLogP2.84
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid
CID 10198675
methyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate
CID 18340025
2-amino-6-[(2R)-8-amino-2,3,4,5,6,7-hexahydroazocin-2-yl]hexanoic acid
CID 142831938
(3S,8S)-3,8-diaminodecane-2,9-dione
CID 155082610
7-ethoxy-2-methyl-3,4,5,6-tetrahydro-2H-azepine
CID 45090927
(2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid;2-pent-4-enylcyclohexan-1-one;dihydrochloride
CID 159538330
2-decylcyclohexan-1-one;2,6-diaminohexanoic acid
CID 66768529
3-aminooctan-2-one;hydrochloride
CID 13478908
3,7-diaminoheptan-2-one;dihydrochloride
CID 12769839
5-ethoxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 77178162
3-amino-4-cyclohexylbutan-2-one
CID 20668322
(3S)-3-amino-10-(5,6,7,8-tetrahydroquinolin-2-yl)decan-2-one
CID 157367520

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)heptan-2-one?
The IUPAC name of 3-amino-7-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)heptan-2-one (CID 142831802) is 3-amino-7-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)heptan-2-one.
What is the SMILES notation for 3-amino-7-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)heptan-2-one?
The canonical SMILES for 3-amino-7-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)heptan-2-one is CCOC1=NC(CCCCC(N)C(C)=O)CCCC1.
What is the InChIKey of 3-amino-7-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)heptan-2-one?
The InChIKey is AZDYIHQSZSZXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-3-19-15-11-7-5-9-13(17-15)8-4-6-10-14(16)12(2)18/h13-14H,3-11,16H2,1-2H3.
What are the key properties of 3-amino-7-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)heptan-2-one?
3-amino-7-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)heptan-2-one has a molecular weight of 268.40 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)heptan-2-one is sourced from PubChem (CID 142831802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).