3-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile

C27H30N4O2 — CID 78820956

IUPAC3-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
SMILESN#CCCN(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Cc1ccco1
InChIInChI=1S/C27H30N4O2/c28-14-8-15-29(21-25-13-7-20-33-25)22-26(32)30-16-18-31(19-17-30)27(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-7,9-13,20,27H,8,15-19,21-22H2
InChIKeyWZZGMUACRLVODE-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.93
Rot. Bonds9

About 3-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile

3-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile (PubChem CID 78820956) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
PubChem CID78820956
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name3-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
SMILESN#CCCN(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Cc1ccco1
InChIInChI=1S/C27H30N4O2/c28-14-8-15-29(21-25-13-7-20-33-25)22-26(32)30-16-18-31(19-17-30)27(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-7,9-13,20,27H,8,15-19,21-22H2
InChIKeyWZZGMUACRLVODE-UHFFFAOYSA-N
XLogP3.93
TPSA63.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 78822968
3-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
CID 78823036
ethyl 1-[2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetyl]piperidine-4-carboxylate
CID 78822822
3-[[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile
CID 78823071
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-2-chloro-N-(furan-2-ylmethyl)benzamide
CID 42699590
3-[furan-2-ylmethyl-(2-oxo-2-piperidin-1-ylethyl)amino]propanoic acid
CID 82326895
1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-chlorophenyl)-1-(furan-2-ylmethyl)urea
CID 42699883
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)-2,5-dimethylfuran-3-carboxamide
CID 1030449
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-(2,6-dichlorophenyl)acetamide
CID 86910946
3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile
CID 3854860
2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-(2-methylpropylcarbamoyl)acetamide
CID 86910979

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile (CID 78820956) is 3-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile is N#CCCN(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Cc1ccco1.
What is the InChIKey of 3-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile?
The InChIKey is WZZGMUACRLVODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c28-14-8-15-29(21-25-13-7-20-33-25)22-26(32)30-16-18-31(19-17-30)27(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-7,9-13,20,27H,8,15-19,21-22H2.
What are the key properties of 3-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile?
3-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile has a molecular weight of 442.56 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-(furan-2-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 78820956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).