2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile

C22H26N4O — CID 110350242

IUPAC2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
SMILESCc1cccc(C(=O)N2CCN(C(C#N)c3ccc(N(C)C)cc3)CC2)c1
InChIInChI=1S/C22H26N4O/c1-17-5-4-6-19(15-17)22(27)26-13-11-25(12-14-26)21(16-23)18-7-9-20(10-8-18)24(2)3/h4-10,15,21H,11-14H2,1-3H3
InChIKeyBQFZHUHXTVFGEL-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.08
Rot. Bonds4

About 2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile

2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile (PubChem CID 110350242) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
PubChem CID110350242
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
SMILESCc1cccc(C(=O)N2CCN(C(C#N)c3ccc(N(C)C)cc3)CC2)c1
InChIInChI=1S/C22H26N4O/c1-17-5-4-6-19(15-17)22(27)26-13-11-25(12-14-26)21(16-23)18-7-9-20(10-8-18)24(2)3/h4-10,15,21H,11-14H2,1-3H3
InChIKeyBQFZHUHXTVFGEL-UHFFFAOYSA-N
XLogP3.08
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349808
2-(2-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349514
2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110350035
2-(4-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 110350418
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile
CID 110365202
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
[4-(3-methylbenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110365418
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
2-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349807
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92767649
(4-benzhydrylpiperazin-1-yl)-[3-(dimethylamino)-5-methylphenyl]methanone
CID 166114755

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile (CID 110350242) is 2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile is Cc1cccc(C(=O)N2CCN(C(C#N)c3ccc(N(C)C)cc3)CC2)c1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile?
The InChIKey is BQFZHUHXTVFGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-17-5-4-6-19(15-17)22(27)26-13-11-25(12-14-26)21(16-23)18-7-9-20(10-8-18)24(2)3/h4-10,15,21H,11-14H2,1-3H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile?
2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile has a molecular weight of 362.48 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 110350242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).