3-[2-(10,16-dibenzyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C37H60N5O5P — CID 101245096

IUPAC3-[2-(10,16-dibenzyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCN1CCOCCN(Cc2ccccc2)CCOCCN(Cc2ccccc2)CCOCC1
InChIInChI=1S/C37H60N5O5P/c1-34(2)42(35(3)4)48(46-24-11-16-38)47-31-23-39-17-25-43-27-19-40(32-36-12-7-5-8-13-36)21-29-45-30-22-41(20-28-44-26-18-39)33-37-14-9-6-10-15-37/h5-10,12-15,34-35H,11,17-33H2,1-4H3
InChIKeyIIBPMXGGAJFROD-UHFFFAOYSA-N
MW685.89 g/mol
LogP5.65
Rot. Bonds14

About 3-[2-(10,16-dibenzyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[2-(10,16-dibenzyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 101245096) has the molecular formula C37H60N5O5P and a molecular weight of 685.89 g/mol. Its IUPAC name is 3-[2-(10,16-dibenzyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[2-(10,16-dibenzyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID101245096
Molecular FormulaC37H60N5O5P
Molecular Weight685.89 g/mol
Exact Mass685.43
IUPAC Name3-[2-(10,16-dibenzyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCN1CCOCCN(Cc2ccccc2)CCOCCN(Cc2ccccc2)CCOCC1
InChIInChI=1S/C37H60N5O5P/c1-34(2)42(35(3)4)48(46-24-11-16-38)47-31-23-39-17-25-43-27-19-40(32-36-12-7-5-8-13-36)21-29-45-30-22-41(20-28-44-26-18-39)33-37-14-9-6-10-15-37/h5-10,12-15,34-35H,11,17-33H2,1-4H3
InChIKeyIIBPMXGGAJFROD-UHFFFAOYSA-N
XLogP5.65
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.89
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2-(10,16-dibenzyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile 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

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
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
dilithium;4-benzylmorpholine;sulfite
CID 160525639
3-[2-(dimethylamino)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88576258
7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 177071319
3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856483
2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoyl]-N-methylbenzamide
CID 158653354
1-benzyl-4-[2-[(2S)-pentan-2-yl]oxyethyl]piperazine
CID 139379312
4-[2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]ethyl]morpholine
CID 171913248
2-[1-(1-benzylpiperidin-4-yl)-3-(3-morpholin-4-ylpropyl)imidazolidin-2-ylidene]propanedinitrile
CID 86632537
4-[2-(3-benzyl-2H-benzimidazol-1-yl)ethyl]morpholine
CID 177444989
4-[2-[4-(1-phenylpropan-2-yl)piperazin-1-yl]ethyl]morpholine
CID 123753899

Frequently Asked Questions

What is the IUPAC name of 3-[2-(10,16-dibenzyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[2-(10,16-dibenzyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 101245096) is 3-[2-(10,16-dibenzyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[2-(10,16-dibenzyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[2-(10,16-dibenzyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(OCCC#N)OCCN1CCOCCN(Cc2ccccc2)CCOCCN(Cc2ccccc2)CCOCC1.
What is the InChIKey of 3-[2-(10,16-dibenzyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is IIBPMXGGAJFROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60N5O5P/c1-34(2)42(35(3)4)48(46-24-11-16-38)47-31-23-39-17-25-43-27-19-40(32-36-12-7-5-8-13-36)21-29-45-30-22-41(20-28-44-26-18-39)33-37-14-9-6-10-15-37/h5-10,12-15,34-35H,11,17-33H2,1-4H3.
What are the key properties of 3-[2-(10,16-dibenzyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[2-(10,16-dibenzyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 685.89 g/mol, XLogP of 5.65, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(10,16-dibenzyl-1,7,13-trioxa-4,10,16-triazacyclooctadec-4-yl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 101245096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).