3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]azepan-2-one

C17H26N2O2 — CID 63327046

IUPAC3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]azepan-2-one
SMILESCc1ccc(OC2CCCCNC2=O)c(CNC(C)C)c1
InChIInChI=1S/C17H26N2O2/c1-12(2)19-11-14-10-13(3)7-8-15(14)21-16-6-4-5-9-18-17(16)20/h7-8,10,12,16,19H,4-6,9,11H2,1-3H3,(H,18,20)
InChIKeyPYWVZHZQTQPYBV-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.54
Rot. Bonds5

About 3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]azepan-2-one

3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]azepan-2-one (PubChem CID 63327046) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]azepan-2-one.

Molecular Properties

Compound Name3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]azepan-2-one
PubChem CID63327046
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]azepan-2-one
SMILESCc1ccc(OC2CCCCNC2=O)c(CNC(C)C)c1
InChIInChI=1S/C17H26N2O2/c1-12(2)19-11-14-10-13(3)7-8-15(14)21-16-6-4-5-9-18-17(16)20/h7-8,10,12,16,19H,4-6,9,11H2,1-3H3,(H,18,20)
InChIKeyPYWVZHZQTQPYBV-UHFFFAOYSA-N
XLogP2.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[6-methyl-2-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]azepan-2-one
CID 79158245
N-[(2-cyclopentyloxy-5-methylphenyl)methyl]propan-2-amine
CID 55204170
5-methyl-2-(2-oxoazepan-3-yl)oxybenzenesulfonamide
CID 82921367
3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]azepan-2-one
CID 62393069
3-[5-fluoro-2-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one
CID 78932648
3-[2-(1-aminoethyl)-4-bromophenoxy]azepan-2-one
CID 62369381
5-[[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]methyl]-1,3-oxazolidin-2-one
CID 63326915
3-(5-bromo-2-methylphenoxy)azepan-2-one
CID 107284075
3-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonyl chloride
CID 82916398
4-methyl-3-(2-oxoazepan-3-yl)oxybenzonitrile
CID 107663116
6-methyl-3-(2-oxoazepan-3-yl)oxypyridine-2-carbaldehyde
CID 79158509
3-(2,4,5-trichlorophenoxy)azepan-2-one
CID 24595387

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]azepan-2-one?
The IUPAC name of 3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]azepan-2-one (CID 63327046) is 3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]azepan-2-one.
What is the SMILES notation for 3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]azepan-2-one?
The canonical SMILES for 3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]azepan-2-one is Cc1ccc(OC2CCCCNC2=O)c(CNC(C)C)c1.
What is the InChIKey of 3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]azepan-2-one?
The InChIKey is PYWVZHZQTQPYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12(2)19-11-14-10-13(3)7-8-15(14)21-16-6-4-5-9-18-17(16)20/h7-8,10,12,16,19H,4-6,9,11H2,1-3H3,(H,18,20).
What are the key properties of 3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]azepan-2-one?
3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]azepan-2-one has a molecular weight of 290.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]azepan-2-one is sourced from PubChem (CID 63327046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).