3-[(1R)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]benzonitrile

C19H26N4O — CID 99824229

IUPAC3-[(1R)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]benzonitrile
SMILESC[C@H](c1cccc(C#N)c1)N1CCN(C(=O)CN2CCCC2)CC1
InChIInChI=1S/C19H26N4O/c1-16(18-6-4-5-17(13-18)14-20)22-9-11-23(12-10-22)19(24)15-21-7-2-3-8-21/h4-6,13,16H,2-3,7-12,15H2,1H3/t16-/m1/s1
InChIKeyQURLOASVSBNDSK-MRXNPFEDSA-N
MW326.44 g/mol
LogP1.86
Rot. Bonds4

About 3-[(1R)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]benzonitrile

3-[(1R)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]benzonitrile (PubChem CID 99824229) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-[(1R)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]benzonitrile
PubChem CID99824229
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name3-[(1R)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]benzonitrile
SMILESC[C@H](c1cccc(C#N)c1)N1CCN(C(=O)CN2CCCC2)CC1
InChIInChI=1S/C19H26N4O/c1-16(18-6-4-5-17(13-18)14-20)22-9-11-23(12-10-22)19(24)15-21-7-2-3-8-21/h4-6,13,16H,2-3,7-12,15H2,1H3/t16-/m1/s1
InChIKeyQURLOASVSBNDSK-MRXNPFEDSA-N
XLogP1.86
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1R)-1-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]ethyl]benzonitrile
CID 124740540
3-[1-[(2-oxo-2-piperidin-1-ylethyl)amino]ethyl]benzonitrile
CID 115900500
3-[1-(4-aminopiperidin-1-yl)ethyl]benzonitrile
CID 63990737
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 45353115
3-[1-(3-aminopiperidin-1-yl)ethyl]benzonitrile
CID 63991329
2-[1-[1-(3-cyanophenyl)ethyl]pyrrolidin-2-yl]acetic acid
CID 65067951
3-[1-[4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]piperazin-1-yl]ethyl]benzonitrile
CID 167774034
3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
CID 110817697
3-amino-2-methyl-3-phenyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one
CID 119876007
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-[4-[(1R)-1-phenylethyl]piperazin-1-yl]ethanone
CID 25336879
N,N-dimethyl-2-[4-[(1R)-1-(3-methylphenyl)ethyl]-1,4-diazepan-1-yl]acetamide
CID 95899527
2-chloro-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 2050848

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]benzonitrile?
The IUPAC name of 3-[(1R)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]benzonitrile (CID 99824229) is 3-[(1R)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 3-[(1R)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 3-[(1R)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]benzonitrile is C[C@H](c1cccc(C#N)c1)N1CCN(C(=O)CN2CCCC2)CC1.
What is the InChIKey of 3-[(1R)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]benzonitrile?
The InChIKey is QURLOASVSBNDSK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26N4O/c1-16(18-6-4-5-17(13-18)14-20)22-9-11-23(12-10-22)19(24)15-21-7-2-3-8-21/h4-6,13,16H,2-3,7-12,15H2,1H3/t16-/m1/s1.
What are the key properties of 3-[(1R)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]benzonitrile?
3-[(1R)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]benzonitrile has a molecular weight of 326.44 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 99824229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).