4-[[2-[4-(furan-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile

C29H32N4O3 — CID 42691486

IUPAC4-[[2-[4-(furan-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COC(CN2CCN(C(=O)c3ccoc3)CC2)c2cccc(N3CCCC3)c2)cc1
InChIInChI=1S/C29H32N4O3/c30-19-23-6-8-24(9-7-23)21-36-28(25-4-3-5-27(18-25)32-11-1-2-12-32)20-31-13-15-33(16-14-31)29(34)26-10-17-35-22-26/h3-10,17-18,22,28H,1-2,11-16,20-21H2
InChIKeyFAVBRIIEBNPEBT-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.47
Rot. Bonds8

About 4-[[2-[4-(furan-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile

4-[[2-[4-(furan-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile (PubChem CID 42691486) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 4-[[2-[4-(furan-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[4-(furan-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
PubChem CID42691486
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name4-[[2-[4-(furan-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COC(CN2CCN(C(=O)c3ccoc3)CC2)c2cccc(N3CCCC3)c2)cc1
InChIInChI=1S/C29H32N4O3/c30-19-23-6-8-24(9-7-23)21-36-28(25-4-3-5-27(18-25)32-11-1-2-12-32)20-31-13-15-33(16-14-31)29(34)26-10-17-35-22-26/h3-10,17-18,22,28H,1-2,11-16,20-21H2
InChIKeyFAVBRIIEBNPEBT-UHFFFAOYSA-N
XLogP4.47
TPSA72.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(1R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 92771941
4-[[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 46091158
4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 92772696
4-[[2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 46091112
4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 98379540
4-[[(1R)-2-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771243
4-[[(1R)-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772172
4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 46092437
4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772239
4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771254
methyl 4-[4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-4-oxobutanoate
CID 46090358
4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92820372

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(furan-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2-[4-(furan-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile (CID 42691486) is 4-[[2-[4-(furan-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[4-(furan-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[4-(furan-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile is N#Cc1ccc(COC(CN2CCN(C(=O)c3ccoc3)CC2)c2cccc(N3CCCC3)c2)cc1.
What is the InChIKey of 4-[[2-[4-(furan-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?
The InChIKey is FAVBRIIEBNPEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c30-19-23-6-8-24(9-7-23)21-36-28(25-4-3-5-27(18-25)32-11-1-2-12-32)20-31-13-15-33(16-14-31)29(34)26-10-17-35-22-26/h3-10,17-18,22,28H,1-2,11-16,20-21H2.
What are the key properties of 4-[[2-[4-(furan-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?
4-[[2-[4-(furan-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile has a molecular weight of 484.60 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(furan-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile is sourced from PubChem (CID 42691486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).