4-[[4-[2-(2-methoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile

C25H25N5O2 — CID 31111720

IUPAC4-[[4-[2-(2-methoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile
SMILESCOc1ccccc1Nc1ncccc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H25N5O2/c1-32-23-7-3-2-6-22(23)28-24-21(5-4-12-27-24)25(31)30-15-13-29(14-16-30)18-20-10-8-19(17-26)9-11-20/h2-12H,13-16,18H2,1H3,(H,27,28)
InChIKeyABAKRAXENJLIAC-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.66
Rot. Bonds6

About 4-[[4-[2-(2-methoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[2-(2-methoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 31111720) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-[[4-[2-(2-methoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-(2-methoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID31111720
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name4-[[4-[2-(2-methoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile
SMILESCOc1ccccc1Nc1ncccc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H25N5O2/c1-32-23-7-3-2-6-22(23)28-24-21(5-4-12-27-24)25(31)30-15-13-29(14-16-30)18-20-10-8-19(17-26)9-11-20/h2-12H,13-16,18H2,1H3,(H,27,28)
InChIKeyABAKRAXENJLIAC-UHFFFAOYSA-N
XLogP3.66
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzylpiperazin-1-yl)-[2-(2-methoxyanilino)-3-pyridinyl]methanone
CID 29264109
(4-benzylpiperazin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone
CID 122174591
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone
CID 134008379
(2-methoxyphenyl)-[4-[(4-pyridin-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 56912164
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(2-methoxyanilino)-3-pyridinyl]methanone
CID 38209532
[2-(2-ethoxyanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 1441003
2-(2-methoxyanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 55971022
(2-anilinophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 39457794
4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 34977953
[3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone;dihydrochloride
CID 119594620
(2,3-dimethoxyphenyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122464
4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2-methoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-(2-methoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile (CID 31111720) is 4-[[4-[2-(2-methoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-(2-methoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-(2-methoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile is COc1ccccc1Nc1ncccc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-[2-(2-methoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is ABAKRAXENJLIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-32-23-7-3-2-6-22(23)28-24-21(5-4-12-27-24)25(31)30-15-13-29(14-16-30)18-20-10-8-19(17-26)9-11-20/h2-12H,13-16,18H2,1H3,(H,27,28).
What are the key properties of 4-[[4-[2-(2-methoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[2-(2-methoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 427.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2-methoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 31111720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).