3-[(4-butoxyphenyl)methylamino]azepan-2-one

C17H26N2O2 — CID 43687950

IUPAC3-[(4-butoxyphenyl)methylamino]azepan-2-one
SMILESCCCCOc1ccc(CNC2CCCCNC2=O)cc1
InChIInChI=1S/C17H26N2O2/c1-2-3-12-21-15-9-7-14(8-10-15)13-19-16-6-4-5-11-18-17(16)20/h7-10,16,19H,2-6,11-13H2,1H3,(H,18,20)
InChIKeyPUXADTGFDLFRFG-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.62
Rot. Bonds7

About 3-[(4-butoxyphenyl)methylamino]azepan-2-one

3-[(4-butoxyphenyl)methylamino]azepan-2-one (PubChem CID 43687950) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[(4-butoxyphenyl)methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(4-butoxyphenyl)methylamino]azepan-2-one
PubChem CID43687950
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-[(4-butoxyphenyl)methylamino]azepan-2-one
SMILESCCCCOc1ccc(CNC2CCCCNC2=O)cc1
InChIInChI=1S/C17H26N2O2/c1-2-3-12-21-15-9-7-14(8-10-15)13-19-16-6-4-5-11-18-17(16)20/h7-10,16,19H,2-6,11-13H2,1H3,(H,18,20)
InChIKeyPUXADTGFDLFRFG-UHFFFAOYSA-N
XLogP2.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[4-(trifluoromethoxy)phenyl]methylamino]azepan-2-one
CID 93043985
3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]azepan-2-one
CID 11267874
4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 43688015
(3S)-3-(benzylamino)azepan-2-one
CID 40582762
3-[[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylamino]azepan-2-one
CID 56797273
(3S)-3-[2-(4-propan-2-yloxyphenoxy)ethylamino]azepan-2-one
CID 50956907
3-[(3-ethoxyphenyl)methylamino]piperidin-2-one
CID 62092858
3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one
CID 62989736
3-[(3,4-dichlorophenyl)methylamino]azepan-2-one
CID 43687986
3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one
CID 60763102
3-[(3-bromo-4-pentoxyphenyl)methylamino]pyrrolidin-2-one
CID 11279699
3-[(3-ethoxy-4-hydroxyphenyl)methylamino]piperidin-2-one
CID 62092103

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butoxyphenyl)methylamino]azepan-2-one?
The IUPAC name of 3-[(4-butoxyphenyl)methylamino]azepan-2-one (CID 43687950) is 3-[(4-butoxyphenyl)methylamino]azepan-2-one.
What is the SMILES notation for 3-[(4-butoxyphenyl)methylamino]azepan-2-one?
The canonical SMILES for 3-[(4-butoxyphenyl)methylamino]azepan-2-one is CCCCOc1ccc(CNC2CCCCNC2=O)cc1.
What is the InChIKey of 3-[(4-butoxyphenyl)methylamino]azepan-2-one?
The InChIKey is PUXADTGFDLFRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-2-3-12-21-15-9-7-14(8-10-15)13-19-16-6-4-5-11-18-17(16)20/h7-10,16,19H,2-6,11-13H2,1H3,(H,18,20).
What are the key properties of 3-[(4-butoxyphenyl)methylamino]azepan-2-one?
3-[(4-butoxyphenyl)methylamino]azepan-2-one has a molecular weight of 290.41 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butoxyphenyl)methylamino]azepan-2-one is sourced from PubChem (CID 43687950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).