(2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane

C20H32N2O3 — CID 99945435

IUPAC(2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane
SMILESC[C@H]1CN(Cc2ccccc2OCCCN2CCOCC2)CCCO1
InChIInChI=1S/C20H32N2O3/c1-18-16-22(9-5-12-24-18)17-19-6-2-3-7-20(19)25-13-4-8-21-10-14-23-15-11-21/h2-3,6-7,18H,4-5,8-17H2,1H3/t18-/m0/s1
InChIKeyYAAUJYGOFWLUGJ-SFHVURJKSA-N
MW348.49 g/mol
LogP2.40
Rot. Bonds7

About (2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane

(2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane (PubChem CID 99945435) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is (2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane.

Molecular Properties

Compound Name(2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane
PubChem CID99945435
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name(2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane
SMILESC[C@H]1CN(Cc2ccccc2OCCCN2CCOCC2)CCCO1
InChIInChI=1S/C20H32N2O3/c1-18-16-22(9-5-12-24-18)17-19-6-2-3-7-20(19)25-13-4-8-21-10-14-23-15-11-21/h2-3,6-7,18H,4-5,8-17H2,1H3/t18-/m0/s1
InChIKeyYAAUJYGOFWLUGJ-SFHVURJKSA-N
XLogP2.40
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]aniline
CID 62987901
[2-[2-(2-methyl-1,4-oxazepan-4-yl)ethoxy]phenyl]methanamine
CID 62987404
2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62988696
4-[3-[2-(3-morpholin-4-ylpropoxy)phenyl]propyl]morpholine
CID 170869645
(3S)-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 99927491
(2S)-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazine-2-carboxylic acid
CID 95539392
2-[3-(2-methylmorpholin-4-yl)propoxy]benzonitrile
CID 43288613
(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine
CID 99941786
(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-3-amine
CID 99930601
2-[3-(1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62989022
(3aR,6aS)-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 77088681
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane?
The IUPAC name of (2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane (CID 99945435) is (2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane.
What is the SMILES notation for (2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane?
The canonical SMILES for (2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane is C[C@H]1CN(Cc2ccccc2OCCCN2CCOCC2)CCCO1.
What is the InChIKey of (2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane?
The InChIKey is YAAUJYGOFWLUGJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-18-16-22(9-5-12-24-18)17-19-6-2-3-7-20(19)25-13-4-8-21-10-14-23-15-11-21/h2-3,6-7,18H,4-5,8-17H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane?
(2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane has a molecular weight of 348.49 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-1,4-oxazepane is sourced from PubChem (CID 99945435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).