3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one

C15H21BrN2O3 — CID 62094486

IUPAC3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one
SMILESCCOc1c(Br)cc(CNC2CCCNC2=O)cc1OC
InChIInChI=1S/C15H21BrN2O3/c1-3-21-14-11(16)7-10(8-13(14)20-2)9-18-12-5-4-6-17-15(12)19/h7-8,12,18H,3-6,9H2,1-2H3,(H,17,19)
InChIKeyUMFVCXKGDUZEEL-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.22
Rot. Bonds6

About 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one

3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one (PubChem CID 62094486) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one.

Molecular Properties

Compound Name3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one
PubChem CID62094486
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one
SMILESCCOc1c(Br)cc(CNC2CCCNC2=O)cc1OC
InChIInChI=1S/C15H21BrN2O3/c1-3-21-14-11(16)7-10(8-13(14)20-2)9-18-12-5-4-6-17-15(12)19/h7-8,12,18H,3-6,9H2,1-2H3,(H,17,19)
InChIKeyUMFVCXKGDUZEEL-UHFFFAOYSA-N
XLogP2.22
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4,5-trimethoxyphenyl)methylamino]piperidin-2-one
CID 62093386
3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]azepan-2-one;hydrochloride
CID 56797284
3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 62093570
3-[(3,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 62093209
3-[(3-ethoxy-4-hydroxyphenyl)methylamino]piperidin-2-one
CID 62092103
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79866711
3-[(3-ethoxyphenyl)methylamino]piperidin-2-one
CID 62092858
3-[(5-bromo-2-methoxyphenyl)methylamino]piperidin-2-one
CID 62094837
3-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]piperidin-2-one
CID 62092846
3-chloro-4-ethoxy-5-methoxy-N-[(3S)-2-oxopiperidin-3-yl]benzamide
CID 94799711
(3S)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylamino]azepan-2-one
CID 46993201
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]cyclopentane-1-carbonitrile
CID 62961301

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one?
The IUPAC name of 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one (CID 62094486) is 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one.
What is the SMILES notation for 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one?
The canonical SMILES for 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one is CCOc1c(Br)cc(CNC2CCCNC2=O)cc1OC.
What is the InChIKey of 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one?
The InChIKey is UMFVCXKGDUZEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-3-21-14-11(16)7-10(8-13(14)20-2)9-18-12-5-4-6-17-15(12)19/h7-8,12,18H,3-6,9H2,1-2H3,(H,17,19).
What are the key properties of 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one?
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one has a molecular weight of 357.25 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one is sourced from PubChem (CID 62094486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).