2-[1-(1-benzylpiperidin-4-yl)-3-(3-morpholin-4-ylpropyl)imidazolidin-2-ylidene]propanedinitrile

C25H34N6O — CID 86632537

IUPAC2-[1-(1-benzylpiperidin-4-yl)-3-(3-morpholin-4-ylpropyl)imidazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1N(CCCN2CCOCC2)CCN1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H34N6O/c26-19-23(20-27)25-30(10-4-9-28-15-17-32-18-16-28)13-14-31(25)24-7-11-29(12-8-24)21-22-5-2-1-3-6-22/h1-3,5-6,24H,4,7-18,21H2
InChIKeyUBWQOPAGYZWALR-UHFFFAOYSA-N
MW434.59 g/mol
LogP2.25
Rot. Bonds7

About 2-[1-(1-benzylpiperidin-4-yl)-3-(3-morpholin-4-ylpropyl)imidazolidin-2-ylidene]propanedinitrile

2-[1-(1-benzylpiperidin-4-yl)-3-(3-morpholin-4-ylpropyl)imidazolidin-2-ylidene]propanedinitrile (PubChem CID 86632537) has the molecular formula C25H34N6O and a molecular weight of 434.59 g/mol. Its IUPAC name is 2-[1-(1-benzylpiperidin-4-yl)-3-(3-morpholin-4-ylpropyl)imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(1-benzylpiperidin-4-yl)-3-(3-morpholin-4-ylpropyl)imidazolidin-2-ylidene]propanedinitrile
PubChem CID86632537
Molecular FormulaC25H34N6O
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC Name2-[1-(1-benzylpiperidin-4-yl)-3-(3-morpholin-4-ylpropyl)imidazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1N(CCCN2CCOCC2)CCN1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H34N6O/c26-19-23(20-27)25-30(10-4-9-28-15-17-32-18-16-28)13-14-31(25)24-7-11-29(12-8-24)21-22-5-2-1-3-6-22/h1-3,5-6,24H,4,7-18,21H2
InChIKeyUBWQOPAGYZWALR-UHFFFAOYSA-N
XLogP2.25
TPSA69.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]ethyl]morpholine
CID 171913248
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-[1-(1-benzylpiperidin-4-yl)-3-[1-(2-methylpyrrolidin-1-yl)ethyl]imidazolidin-2-ylidene]propanedinitrile
CID 87660955
4-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]morpholine;oxalic acid
CID 17369370
4-(1-benzylpiperidin-4-yl)morpholin-3-one;ethane
CID 145162351
(6R)-1-benzyl-4-(2-morpholin-4-ylethyl)-1,4-diazepan-6-ol
CID 97435614
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(3-morpholin-4-ylpropylamino)prop-2-enenitrile
CID 108861526
4-[2-(3-benzyl-2H-benzimidazol-1-yl)ethyl]morpholine
CID 177444989
1-(1-benzylpiperidin-4-yl)-4-butylpiperazine
CID 68897580
7-benzyl-16-bromo-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 177071319
1-(1-benzylpiperidin-4-yl)-3-[(2-methyloxiran-2-yl)methyl]imidazolidin-2-one
CID 87852584
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzylpiperidin-4-yl)-3-(3-morpholin-4-ylpropyl)imidazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-(1-benzylpiperidin-4-yl)-3-(3-morpholin-4-ylpropyl)imidazolidin-2-ylidene]propanedinitrile (CID 86632537) is 2-[1-(1-benzylpiperidin-4-yl)-3-(3-morpholin-4-ylpropyl)imidazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(1-benzylpiperidin-4-yl)-3-(3-morpholin-4-ylpropyl)imidazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-(1-benzylpiperidin-4-yl)-3-(3-morpholin-4-ylpropyl)imidazolidin-2-ylidene]propanedinitrile is N#CC(C#N)=C1N(CCCN2CCOCC2)CCN1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[1-(1-benzylpiperidin-4-yl)-3-(3-morpholin-4-ylpropyl)imidazolidin-2-ylidene]propanedinitrile?
The InChIKey is UBWQOPAGYZWALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O/c26-19-23(20-27)25-30(10-4-9-28-15-17-32-18-16-28)13-14-31(25)24-7-11-29(12-8-24)21-22-5-2-1-3-6-22/h1-3,5-6,24H,4,7-18,21H2.
What are the key properties of 2-[1-(1-benzylpiperidin-4-yl)-3-(3-morpholin-4-ylpropyl)imidazolidin-2-ylidene]propanedinitrile?
2-[1-(1-benzylpiperidin-4-yl)-3-(3-morpholin-4-ylpropyl)imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 434.59 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzylpiperidin-4-yl)-3-(3-morpholin-4-ylpropyl)imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 86632537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).