(NE)-N-[(5S)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ylidene]hydroxylamine

C22H28N2O3 — CID 101063126

IUPAC(NE)-N-[(5S)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ylidene]hydroxylamine
SMILESCOc1cccc(CCc2ccccc2OCC[C@@H]2C/C(=N\O)CN2C)c1
InChIInChI=1S/C22H28N2O3/c1-24-16-19(23-25)15-20(24)12-13-27-22-9-4-3-7-18(22)11-10-17-6-5-8-21(14-17)26-2/h3-9,14,20,25H,10-13,15-16H2,1-2H3/b23-19+/t20-/m1/s1
InChIKeyMARSOYZZINNKEO-PAYQVUOSSA-N
MW368.48 g/mol
LogP3.78
Rot. Bonds8

About (NE)-N-[(5S)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ylidene]hydroxylamine

(NE)-N-[(5S)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ylidene]hydroxylamine (PubChem CID 101063126) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (NE)-N-[(5S)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(5S)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ylidene]hydroxylamine
PubChem CID101063126
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(NE)-N-[(5S)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ylidene]hydroxylamine
SMILESCOc1cccc(CCc2ccccc2OCC[C@@H]2C/C(=N\O)CN2C)c1
InChIInChI=1S/C22H28N2O3/c1-24-16-19(23-25)15-20(24)12-13-27-22-9-4-3-7-18(22)11-10-17-6-5-8-21(14-17)26-2/h3-9,14,20,25H,10-13,15-16H2,1-2H3/b23-19+/t20-/m1/s1
InChIKeyMARSOYZZINNKEO-PAYQVUOSSA-N
XLogP3.78
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (NE)-N-[(5S)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ylidene]hydroxylamine 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-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidine
CID 15896863
2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpiperidine;hydrochloride
CID 57497623
[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] phenyl carbonate
CID 10553785
ethyl (2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 10524872
[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] 2,2-dimethylpropanoate;hydrochloride
CID 139719866
ethyl (2R,4S)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 11796001
ethyl (2S,4R)-4-hydroxy-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 10597843
2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]ethanol
CID 20544975
1-(2-methoxyphenyl)-4-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]piperazine
CID 25156130
2-[2-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidine
CID 10499737
(2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-1-ium chloride
CID 10738261
(3R,5R)-5-[2-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol;hydrochloride
CID 139719968

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(5S)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(5S)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ylidene]hydroxylamine (CID 101063126) is (NE)-N-[(5S)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(5S)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(5S)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ylidene]hydroxylamine is COc1cccc(CCc2ccccc2OCC[C@@H]2C/C(=N\O)CN2C)c1.
What is the InChIKey of (NE)-N-[(5S)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ylidene]hydroxylamine?
The InChIKey is MARSOYZZINNKEO-PAYQVUOSSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-24-16-19(23-25)15-20(24)12-13-27-22-9-4-3-7-18(22)11-10-17-6-5-8-21(14-17)26-2/h3-9,14,20,25H,10-13,15-16H2,1-2H3/b23-19+/t20-/m1/s1.
What are the key properties of (NE)-N-[(5S)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ylidene]hydroxylamine?
(NE)-N-[(5S)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ylidene]hydroxylamine has a molecular weight of 368.48 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(5S)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ylidene]hydroxylamine is sourced from PubChem (CID 101063126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).