4-[2-chloro-4-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]hex-3-en-2-yl]morpholine

C22H33ClN2O — CID 70027479

IUPAC4-[2-chloro-4-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]hex-3-en-2-yl]morpholine
SMILESCCC(C)=C(C(c1ccccc1)N1CCCC1)C(C)(Cl)N1CCOCC1
InChIInChI=1S/C22H33ClN2O/c1-4-18(2)20(22(3,23)25-14-16-26-17-15-25)21(24-12-8-9-13-24)19-10-6-5-7-11-19/h5-7,10-11,21H,4,8-9,12-17H2,1-3H3
InChIKeyILLIALDKJNJMCM-UHFFFAOYSA-N
MW376.97 g/mol
LogP4.84
Rot. Bonds6

About 4-[2-chloro-4-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]hex-3-en-2-yl]morpholine

4-[2-chloro-4-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]hex-3-en-2-yl]morpholine (PubChem CID 70027479) has the molecular formula C22H33ClN2O and a molecular weight of 376.97 g/mol. Its IUPAC name is 4-[2-chloro-4-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]hex-3-en-2-yl]morpholine.

Molecular Properties

Compound Name4-[2-chloro-4-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]hex-3-en-2-yl]morpholine
PubChem CID70027479
Molecular FormulaC22H33ClN2O
Molecular Weight376.97 g/mol
Exact Mass376.23
IUPAC Name4-[2-chloro-4-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]hex-3-en-2-yl]morpholine
SMILESCCC(C)=C(C(c1ccccc1)N1CCCC1)C(C)(Cl)N1CCOCC1
InChIInChI=1S/C22H33ClN2O/c1-4-18(2)20(22(3,23)25-14-16-26-17-15-25)21(24-12-8-9-13-24)19-10-6-5-7-11-19/h5-7,10-11,21H,4,8-9,12-17H2,1-3H3
InChIKeyILLIALDKJNJMCM-UHFFFAOYSA-N
XLogP4.84
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.97
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]hex-3-en-2-yl]morpholine?
The IUPAC name of 4-[2-chloro-4-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]hex-3-en-2-yl]morpholine (CID 70027479) is 4-[2-chloro-4-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]hex-3-en-2-yl]morpholine.
What is the SMILES notation for 4-[2-chloro-4-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]hex-3-en-2-yl]morpholine?
The canonical SMILES for 4-[2-chloro-4-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]hex-3-en-2-yl]morpholine is CCC(C)=C(C(c1ccccc1)N1CCCC1)C(C)(Cl)N1CCOCC1.
What is the InChIKey of 4-[2-chloro-4-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]hex-3-en-2-yl]morpholine?
The InChIKey is ILLIALDKJNJMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O/c1-4-18(2)20(22(3,23)25-14-16-26-17-15-25)21(24-12-8-9-13-24)19-10-6-5-7-11-19/h5-7,10-11,21H,4,8-9,12-17H2,1-3H3.
What are the key properties of 4-[2-chloro-4-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]hex-3-en-2-yl]morpholine?
4-[2-chloro-4-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]hex-3-en-2-yl]morpholine has a molecular weight of 376.97 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-methyl-3-[phenyl(pyrrolidin-1-yl)methyl]hex-3-en-2-yl]morpholine is sourced from PubChem (CID 70027479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).