1-benzyl-5-dimorpholin-4-ylphosphanyl-4H-pyridine-3-carbonitrile

C21H27N4O2P — CID 102245090

IUPAC1-benzyl-5-dimorpholin-4-ylphosphanyl-4H-pyridine-3-carbonitrile
SMILESN#CC1=CN(Cc2ccccc2)C=C(P(N2CCOCC2)N2CCOCC2)C1
InChIInChI=1S/C21H27N4O2P/c22-15-20-14-21(18-23(17-20)16-19-4-2-1-3-5-19)28(24-6-10-26-11-7-24)25-8-12-27-13-9-25/h1-5,17-18H,6-14,16H2
InChIKeyUDVVPSAEKGFFSI-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.12
Rot. Bonds5

About 1-benzyl-5-dimorpholin-4-ylphosphanyl-4H-pyridine-3-carbonitrile

1-benzyl-5-dimorpholin-4-ylphosphanyl-4H-pyridine-3-carbonitrile (PubChem CID 102245090) has the molecular formula C21H27N4O2P and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-benzyl-5-dimorpholin-4-ylphosphanyl-4H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-5-dimorpholin-4-ylphosphanyl-4H-pyridine-3-carbonitrile
PubChem CID102245090
Molecular FormulaC21H27N4O2P
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name1-benzyl-5-dimorpholin-4-ylphosphanyl-4H-pyridine-3-carbonitrile
SMILESN#CC1=CN(Cc2ccccc2)C=C(P(N2CCOCC2)N2CCOCC2)C1
InChIInChI=1S/C21H27N4O2P/c22-15-20-14-21(18-23(17-20)16-19-4-2-1-3-5-19)28(24-6-10-26-11-7-24)25-8-12-27-13-9-25/h1-5,17-18H,6-14,16H2
InChIKeyUDVVPSAEKGFFSI-UHFFFAOYSA-N
XLogP3.12
TPSA51.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-benzyl-5-dimorpholin-4-ylphosphanyl-4H-pyridine-3-carbonitrile 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

1-benzyl-5-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-4H-pyridine-3-carbonitrile
CID 4963129
1-benzyl-4-phenyl-4H-pyridine-3,5-dicarbonitrile
CID 155517875
1-benzyl-3,4-dihydro-2H-pyridine-5-carbonitrile
CID 12883454
(4S)-1-benzyl-4-(cyanomethyl)-4,5-dihydroazepine-3-carbonitrile
CID 5325261
2-[(3R)-4-benzylmorpholin-3-yl]acetonitrile
CID 27281589
2-methyl-2-morpholin-4-yl-3-phenylpropanenitrile
CID 82081834
7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 177071319
2-morpholin-4-yl-4-phenylbutanenitrile
CID 15907702
dilithium;4-benzylmorpholine;sulfite
CID 160525639
7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 10418954
2-benzyl-1,4,7,10,13-pentaoxa-2-azacyclopentadecane
CID 21285761
2-morpholin-4-yl-4-phenylbut-2-enenitrile
CID 586485

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-dimorpholin-4-ylphosphanyl-4H-pyridine-3-carbonitrile?
The IUPAC name of 1-benzyl-5-dimorpholin-4-ylphosphanyl-4H-pyridine-3-carbonitrile (CID 102245090) is 1-benzyl-5-dimorpholin-4-ylphosphanyl-4H-pyridine-3-carbonitrile.
What is the SMILES notation for 1-benzyl-5-dimorpholin-4-ylphosphanyl-4H-pyridine-3-carbonitrile?
The canonical SMILES for 1-benzyl-5-dimorpholin-4-ylphosphanyl-4H-pyridine-3-carbonitrile is N#CC1=CN(Cc2ccccc2)C=C(P(N2CCOCC2)N2CCOCC2)C1.
What is the InChIKey of 1-benzyl-5-dimorpholin-4-ylphosphanyl-4H-pyridine-3-carbonitrile?
The InChIKey is UDVVPSAEKGFFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N4O2P/c22-15-20-14-21(18-23(17-20)16-19-4-2-1-3-5-19)28(24-6-10-26-11-7-24)25-8-12-27-13-9-25/h1-5,17-18H,6-14,16H2.
What are the key properties of 1-benzyl-5-dimorpholin-4-ylphosphanyl-4H-pyridine-3-carbonitrile?
1-benzyl-5-dimorpholin-4-ylphosphanyl-4H-pyridine-3-carbonitrile has a molecular weight of 398.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-dimorpholin-4-ylphosphanyl-4H-pyridine-3-carbonitrile is sourced from PubChem (CID 102245090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).