2-amino-5-methoxy-1-(4-methylazepan-1-yl)pentan-1-one

C13H26N2O2 — CID 81089424

IUPAC2-amino-5-methoxy-1-(4-methylazepan-1-yl)pentan-1-one
SMILESCOCCCC(N)C(=O)N1CCCC(C)CC1
InChIInChI=1S/C13H26N2O2/c1-11-5-3-8-15(9-7-11)13(16)12(14)6-4-10-17-2/h11-12H,3-10,14H2,1-2H3
InChIKeyDWXSKXGGABYIPX-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.39
Rot. Bonds5

About 2-amino-5-methoxy-1-(4-methylazepan-1-yl)pentan-1-one

2-amino-5-methoxy-1-(4-methylazepan-1-yl)pentan-1-one (PubChem CID 81089424) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-amino-5-methoxy-1-(4-methylazepan-1-yl)pentan-1-one.

Molecular Properties

Compound Name2-amino-5-methoxy-1-(4-methylazepan-1-yl)pentan-1-one
PubChem CID81089424
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name2-amino-5-methoxy-1-(4-methylazepan-1-yl)pentan-1-one
SMILESCOCCCC(N)C(=O)N1CCCC(C)CC1
InChIInChI=1S/C13H26N2O2/c1-11-5-3-8-15(9-7-11)13(16)12(14)6-4-10-17-2/h11-12H,3-10,14H2,1-2H3
InChIKeyDWXSKXGGABYIPX-UHFFFAOYSA-N
XLogP1.39
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one
CID 103831654
2-amino-1-(4-methylazepan-1-yl)hexan-1-one
CID 63626506
2-amino-1-(4-methylazepan-1-yl)pentan-1-one;hydrochloride
CID 119307771
1-(2-amino-5-methoxypentanoyl)piperidine-3-carboxamide
CID 81081411
2-amino-1-(4-tert-butylpiperidin-1-yl)-5-methoxypentan-1-one
CID 81089188
2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-methoxypentan-1-one
CID 81088340
1-(4-acetylpiperazin-1-yl)-2-amino-5-methoxypentan-1-one
CID 81082869
2-amino-5-methoxy-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pentan-1-one
CID 81089522
2-amino-5-methoxy-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 81081223
2-amino-5-methoxy-1-morpholin-4-ylpentan-1-one
CID 81082290
2-amino-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-5-methoxypentan-1-one
CID 114797556
2-amino-1-(2,6-dimethylpiperidin-1-yl)-5-methoxypentan-1-one
CID 81081732

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methoxy-1-(4-methylazepan-1-yl)pentan-1-one?
The IUPAC name of 2-amino-5-methoxy-1-(4-methylazepan-1-yl)pentan-1-one (CID 81089424) is 2-amino-5-methoxy-1-(4-methylazepan-1-yl)pentan-1-one.
What is the SMILES notation for 2-amino-5-methoxy-1-(4-methylazepan-1-yl)pentan-1-one?
The canonical SMILES for 2-amino-5-methoxy-1-(4-methylazepan-1-yl)pentan-1-one is COCCCC(N)C(=O)N1CCCC(C)CC1.
What is the InChIKey of 2-amino-5-methoxy-1-(4-methylazepan-1-yl)pentan-1-one?
The InChIKey is DWXSKXGGABYIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-11-5-3-8-15(9-7-11)13(16)12(14)6-4-10-17-2/h11-12H,3-10,14H2,1-2H3.
What are the key properties of 2-amino-5-methoxy-1-(4-methylazepan-1-yl)pentan-1-one?
2-amino-5-methoxy-1-(4-methylazepan-1-yl)pentan-1-one has a molecular weight of 242.36 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methoxy-1-(4-methylazepan-1-yl)pentan-1-one is sourced from PubChem (CID 81089424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).