3-[4-[[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile

C23H26ClN5O2 — CID 3739172

IUPAC3-[4-[[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile
SMILESN#CCCN(CCC#N)c1ccc(CN2CCOC(COc3cccnc3Cl)C2)cc1
InChIInChI=1S/C23H26ClN5O2/c24-23-22(4-1-11-27-23)31-18-21-17-28(14-15-30-21)16-19-5-7-20(8-6-19)29(12-2-9-25)13-3-10-26/h1,4-8,11,21H,2-3,12-18H2
InChIKeyHVUUCRRIOATNKU-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.65
Rot. Bonds10

About 3-[4-[[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile

3-[4-[[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile (PubChem CID 3739172) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 3-[4-[[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile
PubChem CID3739172
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name3-[4-[[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile
SMILESN#CCCN(CCC#N)c1ccc(CN2CCOC(COc3cccnc3Cl)C2)cc1
InChIInChI=1S/C23H26ClN5O2/c24-23-22(4-1-11-27-23)31-18-21-17-28(14-15-30-21)16-19-5-7-20(8-6-19)29(12-2-9-25)13-3-10-26/h1,4-8,11,21H,2-3,12-18H2
InChIKeyHVUUCRRIOATNKU-UHFFFAOYSA-N
XLogP3.65
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile
CID 74228852
methyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 74224101
(2R)-4-benzyl-2-[(2-bromophenoxy)methyl]morpholine
CID 99979793
2-[(2-methoxyphenoxy)methyl]-4-[(4-methylphenyl)methyl]morpholine
CID 46041237
(2S)-2-[(2-methoxyphenoxy)methyl]-4-[(4-methylphenyl)methyl]morpholine
CID 92984994
(2S)-4-[(3,4-dichlorophenyl)methyl]-2-(phenoxymethyl)morpholine
CID 127031497
(2R)-4-[(4-fluorophenyl)methyl]-2-(phenoxymethyl)morpholine
CID 92984963
2-[(2-ethoxyphenoxy)methyl]-4-[(4-nitrophenyl)methyl]morpholine
CID 11176211
4-[[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]methyl]benzonitrile
CID 95277532
(2S)-4-[(4-chlorophenyl)methyl]-2-[(6-fluoro-2-pyridinyl)oxymethyl]morpholine
CID 127028182
4-benzyl-2-(1H-indol-4-yloxymethyl)morpholine
CID 154108772
4-[[2-(aminomethyl)morpholin-4-yl]methyl]benzonitrile
CID 14881842

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile?
The IUPAC name of 3-[4-[[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile (CID 3739172) is 3-[4-[[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[4-[[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile?
The canonical SMILES for 3-[4-[[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile is N#CCCN(CCC#N)c1ccc(CN2CCOC(COc3cccnc3Cl)C2)cc1.
What is the InChIKey of 3-[4-[[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile?
The InChIKey is HVUUCRRIOATNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c24-23-22(4-1-11-27-23)31-18-21-17-28(14-15-30-21)16-19-5-7-20(8-6-19)29(12-2-9-25)13-3-10-26/h1,4-8,11,21H,2-3,12-18H2.
What are the key properties of 3-[4-[[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile?
3-[4-[[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile has a molecular weight of 439.95 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(2-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]methyl]-N-(2-cyanoethyl)anilino]propanenitrile is sourced from PubChem (CID 3739172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).