3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one

C21H26N2O3 — CID 3938018

IUPAC3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one
SMILESCOc1ccc(CNC2CCCCNC2=O)cc1OCc1ccccc1
InChIInChI=1S/C21H26N2O3/c1-25-19-11-10-17(14-23-18-9-5-6-12-22-21(18)24)13-20(19)26-15-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,18,23H,5-6,9,12,14-15H2,1H3,(H,22,24)
InChIKeyJZPYUNCNRWKFJX-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.03
Rot. Bonds7

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

3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one (PubChem CID 3938018) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one
PubChem CID3938018
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one
SMILESCOc1ccc(CNC2CCCCNC2=O)cc1OCc1ccccc1
InChIInChI=1S/C21H26N2O3/c1-25-19-11-10-17(14-23-18-9-5-6-12-22-21(18)24)13-20(19)26-15-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,18,23H,5-6,9,12,14-15H2,1H3,(H,22,24)
InChIKeyJZPYUNCNRWKFJX-UHFFFAOYSA-N
XLogP3.03
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one
CID 1059014
3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one
CID 60763102
(3S)-3-(benzylamino)azepan-2-one
CID 40582762
3-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]piperidin-2-one
CID 62092846
3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 62093570
3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one
CID 62989736
(3S)-3-[[3-(pyridin-2-ylmethoxy)phenyl]methylamino]azepan-2-one
CID 94531015
(3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one
CID 93263397
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509612
3-[(2,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 55033823
3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]azepan-2-one;hydrochloride
CID 56797284
(3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one
CID 42563386

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one?
The IUPAC name of 3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one (CID 3938018) is 3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one.
What is the SMILES notation for 3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one?
The canonical SMILES for 3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one is COc1ccc(CNC2CCCCNC2=O)cc1OCc1ccccc1.
What is the InChIKey of 3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one?
The InChIKey is JZPYUNCNRWKFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-25-19-11-10-17(14-23-18-9-5-6-12-22-21(18)24)13-20(19)26-15-16-7-3-2-4-8-16/h2-4,7-8,10-11,13,18,23H,5-6,9,12,14-15H2,1H3,(H,22,24).
What are the key properties of 3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one?
3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one has a molecular weight of 354.45 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one is sourced from PubChem (CID 3938018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).