4-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile

C24H23N5O — CID 109216036

IUPAC4-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile
SMILESCc1cccc(N2CCN(C(=O)c3cc(Nc4ccc(C#N)cc4)ccn3)CC2)c1
InChIInChI=1S/C24H23N5O/c1-18-3-2-4-22(15-18)28-11-13-29(14-12-28)24(30)23-16-21(9-10-26-23)27-20-7-5-19(17-25)6-8-20/h2-10,15-16H,11-14H2,1H3,(H,26,27)
InChIKeyPLHSWSYEHQUNFE-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.97
Rot. Bonds4

About 4-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile

4-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile (PubChem CID 109216036) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile
PubChem CID109216036
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name4-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile
SMILESCc1cccc(N2CCN(C(=O)c3cc(Nc4ccc(C#N)cc4)ccn3)CC2)c1
InChIInChI=1S/C24H23N5O/c1-18-3-2-4-22(15-18)28-11-13-29(14-12-28)24(30)23-16-21(9-10-26-23)27-20-7-5-19(17-25)6-8-20/h2-10,15-16H,11-14H2,1H3,(H,26,27)
InChIKeyPLHSWSYEHQUNFE-UHFFFAOYSA-N
XLogP3.97
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109216328
3-[[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109215208
[4-(3-methylphenyl)piperazin-1-yl]-[4-(2-methylpropylamino)-2-pyridinyl]methanone
CID 109203100
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 17478919
1-[4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109209061
(4-anilino-2-pyridinyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109216106
[4-(3-methylphenyl)piperazin-1-yl]-[4-(prop-2-enylamino)-2-pyridinyl]methanone
CID 109202330
[4-(4-methylanilino)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109216304
3-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109208546
2-[[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109215207
[4-(3-methylphenyl)piperazin-1-yl]-[4-(pentylamino)-2-pyridinyl]methanone
CID 109216019
N-(4-cyanophenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 109310358

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile (CID 109216036) is 4-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile is Cc1cccc(N2CCN(C(=O)c3cc(Nc4ccc(C#N)cc4)ccn3)CC2)c1.
What is the InChIKey of 4-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile?
The InChIKey is PLHSWSYEHQUNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c1-18-3-2-4-22(15-18)28-11-13-29(14-12-28)24(30)23-16-21(9-10-26-23)27-20-7-5-19(17-25)6-8-20/h2-10,15-16H,11-14H2,1H3,(H,26,27).
What are the key properties of 4-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile?
4-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile has a molecular weight of 397.48 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 109216036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).