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

C21H23N3O2 — CID 110349956

IUPAC2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H23N3O2/c1-16-3-5-18(6-4-16)21(25)24-13-11-23(12-14-24)20(15-22)17-7-9-19(26-2)10-8-17/h3-10,20H,11-14H2,1-2H3
InChIKeyATKRVGDDZGBDOA-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.03
Rot. Bonds4

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

2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile (PubChem CID 110349956) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
PubChem CID110349956
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H23N3O2/c1-16-3-5-18(6-4-16)21(25)24-13-11-23(12-14-24)20(15-22)17-7-9-19(26-2)10-8-17/h3-10,20H,11-14H2,1-2H3
InChIKeyATKRVGDDZGBDOA-UHFFFAOYSA-N
XLogP3.03
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78823959
2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350465
2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350309
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 110349985
2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349824
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349808
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
(2S)-2-phenyl-2-[4-(4-phenylbenzoyl)piperazin-1-yl]acetonitrile
CID 51556240
(2R)-2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-2-phenylacetonitrile
CID 92510955
2-(4-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 110350418
2-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349807

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile (CID 110349956) is 2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile is COc1ccc(C(C#N)N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile?
The InChIKey is ATKRVGDDZGBDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-16-3-5-18(6-4-16)21(25)24-13-11-23(12-14-24)20(15-22)17-7-9-19(26-2)10-8-17/h3-10,20H,11-14H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile?
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile has a molecular weight of 349.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 110349956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).