4-[3-chloro-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]phenyl]morpholine

C17H26ClN3O — CID 170151694

IUPAC4-[3-chloro-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]phenyl]morpholine
SMILESC[C@H]1CN(Cc2ccc(N3CCOCC3)cc2Cl)CCN1C
InChIInChI=1S/C17H26ClN3O/c1-14-12-20(6-5-19(14)2)13-15-3-4-16(11-17(15)18)21-7-9-22-10-8-21/h3-4,11,14H,5-10,12-13H2,1-2H3/t14-/m0/s1
InChIKeyHJSODIBGGTXDRH-AWEZNQCLSA-N
MW323.87 g/mol
LogP2.31
Rot. Bonds3

About 4-[3-chloro-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]phenyl]morpholine

4-[3-chloro-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]phenyl]morpholine (PubChem CID 170151694) has the molecular formula C17H26ClN3O and a molecular weight of 323.87 g/mol. Its IUPAC name is 4-[3-chloro-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]phenyl]morpholine.

Molecular Properties

Compound Name4-[3-chloro-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]phenyl]morpholine
PubChem CID170151694
Molecular FormulaC17H26ClN3O
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC Name4-[3-chloro-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]phenyl]morpholine
SMILESC[C@H]1CN(Cc2ccc(N3CCOCC3)cc2Cl)CCN1C
InChIInChI=1S/C17H26ClN3O/c1-14-12-20(6-5-19(14)2)13-15-3-4-16(11-17(15)18)21-7-9-22-10-8-21/h3-4,11,14H,5-10,12-13H2,1-2H3/t14-/m0/s1
InChIKeyHJSODIBGGTXDRH-AWEZNQCLSA-N
XLogP2.31
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]phenyl]morpholine?
The IUPAC name of 4-[3-chloro-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]phenyl]morpholine (CID 170151694) is 4-[3-chloro-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]phenyl]morpholine.
What is the SMILES notation for 4-[3-chloro-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]phenyl]morpholine?
The canonical SMILES for 4-[3-chloro-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]phenyl]morpholine is C[C@H]1CN(Cc2ccc(N3CCOCC3)cc2Cl)CCN1C.
What is the InChIKey of 4-[3-chloro-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]phenyl]morpholine?
The InChIKey is HJSODIBGGTXDRH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26ClN3O/c1-14-12-20(6-5-19(14)2)13-15-3-4-16(11-17(15)18)21-7-9-22-10-8-21/h3-4,11,14H,5-10,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-[3-chloro-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]phenyl]morpholine?
4-[3-chloro-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]phenyl]morpholine has a molecular weight of 323.87 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]phenyl]morpholine is sourced from PubChem (CID 170151694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).