4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile

C17H23N3O2 — CID 95589691

IUPAC4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile
SMILESCC[C@@H](OC)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H23N3O2/c1-3-16(22-2)17(21)20-10-8-19(9-11-20)13-15-6-4-14(12-18)5-7-15/h4-7,16H,3,8-11,13H2,1-2H3/t16-/m1/s1
InChIKeyJMNAMOGNYSVIQG-MRXNPFEDSA-N
MW301.39 g/mol
LogP1.63
Rot. Bonds5

About 4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 95589691) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID95589691
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile
SMILESCC[C@@H](OC)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H23N3O2/c1-3-16(22-2)17(21)20-10-8-19(9-11-20)13-15-6-4-14(12-18)5-7-15/h4-7,16H,3,8-11,13H2,1-2H3/t16-/m1/s1
InChIKeyJMNAMOGNYSVIQG-MRXNPFEDSA-N
XLogP1.63
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56812769
4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 9109359
4-[[4-(2-butylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55928798
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
(2R)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-methoxybutan-1-one
CID 94795992
4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile
CID 71988686
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
1-(4-benzylpiperazin-1-yl)-2-(4-ethylphenoxy)butan-1-one
CID 132654804
4-[[4-[(1S,2S)-2-ethoxycyclopropanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95572237
4-[[4-(4-ethylthiadiazole-5-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 46636607
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile (CID 95589691) is 4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile is CC[C@@H](OC)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is JMNAMOGNYSVIQG-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-3-16(22-2)17(21)20-10-8-19(9-11-20)13-15-6-4-14(12-18)5-7-15/h4-7,16H,3,8-11,13H2,1-2H3/t16-/m1/s1.
What are the key properties of 4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 301.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2R)-2-methoxybutanoyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 95589691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).