4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile

C17H21N3O — CID 61445688

IUPAC4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CN2CCN(CC3CC3)CC2)cc1
InChIInChI=1S/C17H21N3O/c18-11-14-3-5-16(6-4-14)17(21)13-20-9-7-19(8-10-20)12-15-1-2-15/h3-6,15H,1-2,7-10,12-13H2
InChIKeyFPNZAIIIQVVGIZ-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.77
Rot. Bonds5

About 4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile

4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile (PubChem CID 61445688) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile
PubChem CID61445688
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CN2CCN(CC3CC3)CC2)cc1
InChIInChI=1S/C17H21N3O/c18-11-14-3-5-16(6-4-14)17(21)13-20-9-7-19(8-10-20)12-15-1-2-15/h3-6,15H,1-2,7-10,12-13H2
InChIKeyFPNZAIIIQVVGIZ-UHFFFAOYSA-N
XLogP1.77
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]benzonitrile
CID 62025688
1-[2-(4-cyanophenyl)-2-oxoethyl]piperidine-4-carboxamide
CID 43228110
4-[2-[4-(2-methylpropyl)piperidin-1-yl]acetyl]benzonitrile
CID 59000971
4-[2-(4-methylazepan-1-yl)acetyl]benzonitrile
CID 63622996
4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]acetyl]benzonitrile
CID 107228070
4-[2-(1,4-oxazepan-4-yl)acetyl]benzonitrile
CID 62973437
4-[2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)acetyl]benzonitrile
CID 82857144
4-[2-(2-ethylpyrrolidin-1-yl)acetyl]benzonitrile
CID 54885976
3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 62612666
4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile
CID 106203248
2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 9021763
4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]benzonitrile
CID 62025641

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile?
The IUPAC name of 4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile (CID 61445688) is 4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile is N#Cc1ccc(C(=O)CN2CCN(CC3CC3)CC2)cc1.
What is the InChIKey of 4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile?
The InChIKey is FPNZAIIIQVVGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c18-11-14-3-5-16(6-4-14)17(21)13-20-9-7-19(8-10-20)12-15-1-2-15/h3-6,15H,1-2,7-10,12-13H2.
What are the key properties of 4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile?
4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile has a molecular weight of 283.38 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile is sourced from PubChem (CID 61445688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).