2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile

C20H27N3O2 — CID 110349868

IUPAC2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
SMILESCOc1cccc(C(C#N)N2CCN(C(=O)C3CCCCC3)CC2)c1
InChIInChI=1S/C20H27N3O2/c1-25-18-9-5-8-17(14-18)19(15-21)22-10-12-23(13-11-22)20(24)16-6-3-2-4-7-16/h5,8-9,14,16,19H,2-4,6-7,10-13H2,1H3
InChIKeyCCSPMGFEGFXEQG-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.98
Rot. Bonds4

About 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile

2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile (PubChem CID 110349868) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
PubChem CID110349868
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
SMILESCOc1cccc(C(C#N)N2CCN(C(=O)C3CCCCC3)CC2)c1
InChIInChI=1S/C20H27N3O2/c1-25-18-9-5-8-17(14-18)19(15-21)22-10-12-23(13-11-22)20(24)16-6-3-2-4-7-16/h5,8-9,14,16,19H,2-4,6-7,10-13H2,1H3
InChIKeyCCSPMGFEGFXEQG-UHFFFAOYSA-N
XLogP2.98
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
2-(3-methoxyphenyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetonitrile
CID 110349906
2-(3-methoxyphenyl)-2-[4-(2-phenoxyacetyl)piperazin-1-yl]acetonitrile
CID 110349895
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 29129258
cyclohexyl-[4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 92760960
cyclopentyl-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818032
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349596
[4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone
CID 46090387
methyl (2R)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylacetate
CID 95335169
4-[cyano-(4-methoxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 110349977
2-(3-chlorophenyl)-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile
CID 110350144
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile?
The IUPAC name of 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile (CID 110349868) is 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile is COc1cccc(C(C#N)N2CCN(C(=O)C3CCCCC3)CC2)c1.
What is the InChIKey of 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile?
The InChIKey is CCSPMGFEGFXEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-25-18-9-5-8-17(14-18)19(15-21)22-10-12-23(13-11-22)20(24)16-6-3-2-4-7-16/h5,8-9,14,16,19H,2-4,6-7,10-13H2,1H3.
What are the key properties of 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile?
2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile has a molecular weight of 341.45 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile is sourced from PubChem (CID 110349868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).