3-(2-aminophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one

C15H23N3O2 — CID 61094127

IUPAC3-(2-aminophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCN1CCCN(C(=O)CCOc2ccccc2N)CC1
InChIInChI=1S/C15H23N3O2/c1-17-8-4-9-18(11-10-17)15(19)7-12-20-14-6-3-2-5-13(14)16/h2-3,5-6H,4,7-12,16H2,1H3
InChIKeyFUHSGXFXCSCJAF-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.20
Rot. Bonds4

About 3-(2-aminophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one

3-(2-aminophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 61094127) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-(2-aminophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID61094127
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name3-(2-aminophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCN1CCCN(C(=O)CCOc2ccccc2N)CC1
InChIInChI=1S/C15H23N3O2/c1-17-8-4-9-18(11-10-17)15(19)7-12-20-14-6-3-2-5-13(14)16/h2-3,5-6H,4,7-12,16H2,1H3
InChIKeyFUHSGXFXCSCJAF-UHFFFAOYSA-N
XLogP1.20
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107211694
3-(2-aminophenoxy)-1-(3-methoxypiperidin-1-yl)propan-1-one
CID 102955034
3-(2-aminophenoxy)-1-(4-propylpiperidin-1-yl)propan-1-one
CID 62199061
3-amino-1-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]propan-1-one
CID 4740257
3-(2-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 94895206
2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]benzamide
CID 142630847
tert-butyl 4-[4-(2-aminophenoxy)butanoyl]piperazine-1-carboxylate
CID 84551841
3-(2-aminophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 102954849
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(2-aminophenoxy)propan-1-one
CID 82751602
3-(4-methylphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60634826
3-(2-aminophenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 62636073
methyl 1-[4-(2-aminophenoxy)butanoyl]piperidine-4-carboxylate
CID 84551777

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-(2-aminophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one (CID 61094127) is 3-(2-aminophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-aminophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(2-aminophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one is CN1CCCN(C(=O)CCOc2ccccc2N)CC1.
What is the InChIKey of 3-(2-aminophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is FUHSGXFXCSCJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-17-8-4-9-18(11-10-17)15(19)7-12-20-14-6-3-2-5-13(14)16/h2-3,5-6H,4,7-12,16H2,1H3.
What are the key properties of 3-(2-aminophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
3-(2-aminophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 277.37 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 61094127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).