4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile

C21H24N4O3 — CID 133396612

IUPAC4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)N2CCN(c3cc(C)nc(C)c3C#N)CC2)cc1OC
InChIInChI=1S/C21H24N4O3/c1-14-11-18(17(13-22)15(2)23-14)24-7-9-25(10-8-24)21(26)16-5-6-19(27-3)20(12-16)28-4/h5-6,11-12H,7-10H2,1-4H3
InChIKeyYLUZIJQVRGYLJQ-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.55
Rot. Bonds4

About 4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile

4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile (PubChem CID 133396612) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
PubChem CID133396612
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)N2CCN(c3cc(C)nc(C)c3C#N)CC2)cc1OC
InChIInChI=1S/C21H24N4O3/c1-14-11-18(17(13-22)15(2)23-14)24-7-9-25(10-8-24)21(26)16-5-6-19(27-3)20(12-16)28-4/h5-6,11-12H,7-10H2,1-4H3
InChIKeyYLUZIJQVRGYLJQ-UHFFFAOYSA-N
XLogP2.55
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-dimethyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133396446
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748559
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 31662337
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748322
(3,4-dimethoxyphenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 991613
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
(3,4-dimethoxyphenyl)-[4-(6-methylquinolin-4-yl)piperazin-1-yl]methanone
CID 133468132
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 133334317
(3,4-dichlorophenyl)-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 113077951
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404178

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile (CID 133396612) is 4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile is COc1ccc(C(=O)N2CCN(c3cc(C)nc(C)c3C#N)CC2)cc1OC.
What is the InChIKey of 4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile?
The InChIKey is YLUZIJQVRGYLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14-11-18(17(13-22)15(2)23-14)24-7-9-25(10-8-24)21(26)16-5-6-19(27-3)20(12-16)28-4/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of 4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile?
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile has a molecular weight of 380.45 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 133396612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).