4-[(1-ethoxy-3-methylbutan-2-yl)amino]azepan-2-one

C13H26N2O2 — CID 114114904

IUPAC4-[(1-ethoxy-3-methylbutan-2-yl)amino]azepan-2-one
SMILESCCOCC(NC1CCCNC(=O)C1)C(C)C
InChIInChI=1S/C13H26N2O2/c1-4-17-9-12(10(2)3)15-11-6-5-7-14-13(16)8-11/h10-12,15H,4-9H2,1-3H3,(H,14,16)
InChIKeyPTTZTNJHBMKKJB-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.31
Rot. Bonds6

About 4-[(1-ethoxy-3-methylbutan-2-yl)amino]azepan-2-one

4-[(1-ethoxy-3-methylbutan-2-yl)amino]azepan-2-one (PubChem CID 114114904) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-[(1-ethoxy-3-methylbutan-2-yl)amino]azepan-2-one.

Molecular Properties

Compound Name4-[(1-ethoxy-3-methylbutan-2-yl)amino]azepan-2-one
PubChem CID114114904
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name4-[(1-ethoxy-3-methylbutan-2-yl)amino]azepan-2-one
SMILESCCOCC(NC1CCCNC(=O)C1)C(C)C
InChIInChI=1S/C13H26N2O2/c1-4-17-9-12(10(2)3)15-11-6-5-7-14-13(16)8-11/h10-12,15H,4-9H2,1-3H3,(H,14,16)
InChIKeyPTTZTNJHBMKKJB-UHFFFAOYSA-N
XLogP1.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(2,2,2-Trifluoroethoxy)ethylamino]azepan-2-one
CID 63889475
4-[2-(2,2-Difluoroethoxy)ethylamino]azepan-2-one
CID 105908605
N-[4-(1-methoxybutan-2-ylamino)-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 72129928
N-(1-methoxybutan-2-yl)-6-(methylamino)hexanamide
CID 20668946
1-(2-Methoxyethyl)-6-methyl-3-(methylamino)azepan-2-one
CID 22984713
(4S)-4-amino-1-(2-methoxyethyl)azepan-2-one
CID 69986766
5-methyl-N-[2-(3-methylbutoxy)ethyl]hexanamide
CID 126755137
(2S)-6-amino-N-[2-(2-aminoethoxy)ethyl]-2-methylhexanamide
CID 138644863
2,4-dimethyl-N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]pentanamide
CID 155452142
4-methyl-N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]pentanamide
CID 169032299
N-(2-ethoxyethyl)-6-methylpiperidine-3-carboxamide
CID 43591481
2-amino-N-[2-(3-methylbutoxy)ethyl]cyclohexane-1-carboxamide
CID 55116696

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethoxy-3-methylbutan-2-yl)amino]azepan-2-one?
The IUPAC name of 4-[(1-ethoxy-3-methylbutan-2-yl)amino]azepan-2-one (CID 114114904) is 4-[(1-ethoxy-3-methylbutan-2-yl)amino]azepan-2-one.
What is the SMILES notation for 4-[(1-ethoxy-3-methylbutan-2-yl)amino]azepan-2-one?
The canonical SMILES for 4-[(1-ethoxy-3-methylbutan-2-yl)amino]azepan-2-one is CCOCC(NC1CCCNC(=O)C1)C(C)C.
What is the InChIKey of 4-[(1-ethoxy-3-methylbutan-2-yl)amino]azepan-2-one?
The InChIKey is PTTZTNJHBMKKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-4-17-9-12(10(2)3)15-11-6-5-7-14-13(16)8-11/h10-12,15H,4-9H2,1-3H3,(H,14,16).
What are the key properties of 4-[(1-ethoxy-3-methylbutan-2-yl)amino]azepan-2-one?
4-[(1-ethoxy-3-methylbutan-2-yl)amino]azepan-2-one has a molecular weight of 242.36 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethoxy-3-methylbutan-2-yl)amino]azepan-2-one is sourced from PubChem (CID 114114904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).