4-[(2-chlorophenyl)methyl]-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynyl]morpholin-4-ium

C27H30ClN2O2+ — CID 1426882

IUPAC4-[(2-chlorophenyl)methyl]-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynyl]morpholin-4-ium
SMILESClc1ccccc1C[N+]1(CC#Cc2ccc(C#CCN3CCOCC3)cc2)CCOCC1
InChIInChI=1S/C27H30ClN2O2/c28-27-8-2-1-7-26(27)23-30(17-21-32-22-18-30)16-4-6-25-11-9-24(10-12-25)5-3-13-29-14-19-31-20-15-29/h1-2,7-12H,13-23H2/q+1
InChIKeyFRLPOPSGOBSONM-UHFFFAOYSA-N
MW450.00 g/mol
LogP3.42
Rot. Bonds4

About 4-[(2-chlorophenyl)methyl]-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynyl]morpholin-4-ium

4-[(2-chlorophenyl)methyl]-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynyl]morpholin-4-ium (PubChem CID 1426882) has the molecular formula C27H30ClN2O2+ and a molecular weight of 450.00 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynyl]morpholin-4-ium
PubChem CID1426882
Molecular FormulaC27H30ClN2O2+
Molecular Weight450.00 g/mol
Exact Mass449.20
IUPAC Name4-[(2-chlorophenyl)methyl]-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynyl]morpholin-4-ium
SMILESClc1ccccc1C[N+]1(CC#Cc2ccc(C#CCN3CCOCC3)cc2)CCOCC1
InChIInChI=1S/C27H30ClN2O2/c28-27-8-2-1-7-26(27)23-30(17-21-32-22-18-30)16-4-6-25-11-9-24(10-12-25)5-3-13-29-14-19-31-20-15-29/h1-2,7-12H,13-23H2/q+1
InChIKeyFRLPOPSGOBSONM-UHFFFAOYSA-N
XLogP3.42
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(Morpholino(4-(2-phenylethynyl)phenyl)methyl)morpholine
CID 623968
4-[[4-(4-Piperidin-1-ylbut-1-ynyl)phenyl]methyl]morpholine
CID 10193234
4-[4-[4-(Piperidin-1-ylmethyl)phenyl]but-3-ynyl]morpholine
CID 10236617
4-(2-Chlorobenzyl)morpholine
CID 782978
Morpholine, 4,4'-(o-chlorobenzylidene)di-
CID 3057358
Crc 7001
CID 171482
4-(1-(4-Chlorophenyl)-3-phenylprop-2-yn-1-yl)morpholine
CID 11652528
4,4'-[(4-Chlorophenyl)methylene]dimorpholine
CID 710520
4-[[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]morpholine
CID 129369788
4-[[4-[2-(4-Chloro-3-fluorophenyl)ethynyl]phenyl]methyl]morpholine
CID 68754616
4-[1-(2-Chlorophenyl)-3-phenylprop-2-ynyl]morpholine
CID 12101505
4-(1-(3-Chlorophenyl)-3-phenylprop-2-yn-1-yl) morpholine
CID 12101506

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynyl]morpholin-4-ium?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynyl]morpholin-4-ium (CID 1426882) is 4-[(2-chlorophenyl)methyl]-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynyl]morpholin-4-ium.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynyl]morpholin-4-ium?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynyl]morpholin-4-ium is Clc1ccccc1C[N+]1(CC#Cc2ccc(C#CCN3CCOCC3)cc2)CCOCC1.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynyl]morpholin-4-ium?
The InChIKey is FRLPOPSGOBSONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN2O2/c28-27-8-2-1-7-26(27)23-30(17-21-32-22-18-30)16-4-6-25-11-9-24(10-12-25)5-3-13-29-14-19-31-20-15-29/h1-2,7-12H,13-23H2/q+1.
What are the key properties of 4-[(2-chlorophenyl)methyl]-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynyl]morpholin-4-ium?
4-[(2-chlorophenyl)methyl]-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynyl]morpholin-4-ium has a molecular weight of 450.00 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynyl]morpholin-4-ium is sourced from PubChem (CID 1426882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).