3-[1-(2-methoxy-4-methylphenyl)ethylamino]azepan-2-one

C16H24N2O2 — CID 43782069

IUPAC3-[1-(2-methoxy-4-methylphenyl)ethylamino]azepan-2-one
SMILESCOc1cc(C)ccc1C(C)NC1CCCCNC1=O
InChIInChI=1S/C16H24N2O2/c1-11-7-8-13(15(10-11)20-3)12(2)18-14-6-4-5-9-17-16(14)19/h7-8,10,12,14,18H,4-6,9H2,1-3H3,(H,17,19)
InChIKeyOPRKCDIJNWUUPN-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.32
Rot. Bonds4

About 3-[1-(2-methoxy-4-methylphenyl)ethylamino]azepan-2-one

3-[1-(2-methoxy-4-methylphenyl)ethylamino]azepan-2-one (PubChem CID 43782069) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[1-(2-methoxy-4-methylphenyl)ethylamino]azepan-2-one.

Molecular Properties

Compound Name3-[1-(2-methoxy-4-methylphenyl)ethylamino]azepan-2-one
PubChem CID43782069
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-[1-(2-methoxy-4-methylphenyl)ethylamino]azepan-2-one
SMILESCOc1cc(C)ccc1C(C)NC1CCCCNC1=O
InChIInChI=1S/C16H24N2O2/c1-11-7-8-13(15(10-11)20-3)12(2)18-14-6-4-5-9-17-16(14)19/h7-8,10,12,14,18H,4-6,9H2,1-3H3,(H,17,19)
InChIKeyOPRKCDIJNWUUPN-UHFFFAOYSA-N
XLogP2.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-bromo-2-chlorophenyl)ethylamino]azepan-2-one
CID 82774186
(3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one
CID 42563386
3-[1-(2-ethoxyphenyl)ethylamino]piperidin-2-one
CID 62092472
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one
CID 81354601
3-[1-(4-methoxyphenyl)ethylamino]piperidin-2-one
CID 62092478
3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]azepan-2-one
CID 81347826
(3S)-3-[[(1S)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethyl]amino]piperidin-2-one
CID 97231099
3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one
CID 81360127
N-[1-(2-methoxy-4-methylphenyl)ethyl]-3-methylcyclobutan-1-amine
CID 115892474
3-[1-(2-fluorophenyl)ethylamino]piperidin-2-one
CID 55033727
N-[1-(2-methoxy-4-methylphenyl)ethyl]-2-methylsulfanylcyclopentan-1-amine
CID 103786676
N-[1-(2-methoxy-4-methylphenyl)ethyl]-3-methylsulfanylcyclohexan-1-amine
CID 103784544

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxy-4-methylphenyl)ethylamino]azepan-2-one?
The IUPAC name of 3-[1-(2-methoxy-4-methylphenyl)ethylamino]azepan-2-one (CID 43782069) is 3-[1-(2-methoxy-4-methylphenyl)ethylamino]azepan-2-one.
What is the SMILES notation for 3-[1-(2-methoxy-4-methylphenyl)ethylamino]azepan-2-one?
The canonical SMILES for 3-[1-(2-methoxy-4-methylphenyl)ethylamino]azepan-2-one is COc1cc(C)ccc1C(C)NC1CCCCNC1=O.
What is the InChIKey of 3-[1-(2-methoxy-4-methylphenyl)ethylamino]azepan-2-one?
The InChIKey is OPRKCDIJNWUUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11-7-8-13(15(10-11)20-3)12(2)18-14-6-4-5-9-17-16(14)19/h7-8,10,12,14,18H,4-6,9H2,1-3H3,(H,17,19).
What are the key properties of 3-[1-(2-methoxy-4-methylphenyl)ethylamino]azepan-2-one?
3-[1-(2-methoxy-4-methylphenyl)ethylamino]azepan-2-one has a molecular weight of 276.38 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxy-4-methylphenyl)ethylamino]azepan-2-one is sourced from PubChem (CID 43782069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).