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

C23H21N5O — CID 109215208

IUPAC3-[[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2ccnc(C(=O)N3CCN(c4ccccc4)CC3)c2)c1
InChIInChI=1S/C23H21N5O/c24-17-18-5-4-6-19(15-18)26-20-9-10-25-22(16-20)23(29)28-13-11-27(12-14-28)21-7-2-1-3-8-21/h1-10,15-16H,11-14H2,(H,25,26)
InChIKeyALNDVWPEAVYDGZ-UHFFFAOYSA-N
MW383.46 g/mol
LogP3.66
Rot. Bonds4

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

3-[[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile (PubChem CID 109215208) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 3-[[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
PubChem CID109215208
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name3-[[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2ccnc(C(=O)N3CCN(c4ccccc4)CC3)c2)c1
InChIInChI=1S/C23H21N5O/c24-17-18-5-4-6-19(15-18)26-20-9-10-25-22(16-20)23(29)28-13-11-27(12-14-28)21-7-2-1-3-8-21/h1-10,15-16H,11-14H2,(H,25,26)
InChIKeyALNDVWPEAVYDGZ-UHFFFAOYSA-N
XLogP3.66
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109216243
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-[[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-4-pyridinyl]amino]benzonitrile
CID 109216036
(4-anilino-2-pyridinyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109216106
4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109216328
4-(3-cyanoanilino)-N-phenylpyridine-2-carboxamide
CID 109218825
3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109353175
[4-(2-methylpropylamino)-2-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109203088
4-(3-cyanoanilino)-N-(2-morpholin-4-ylphenyl)pyridine-2-carboxamide
CID 109222404
[4-(2-phenylethylamino)-2-pyridinyl]-(4-phenylpiperazin-1-yl)methanone
CID 109213641
N-(3-cyanophenyl)-5-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide
CID 109193469

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile?
The IUPAC name of 3-[[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile (CID 109215208) is 3-[[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile?
The canonical SMILES for 3-[[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile is N#Cc1cccc(Nc2ccnc(C(=O)N3CCN(c4ccccc4)CC3)c2)c1.
What is the InChIKey of 3-[[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile?
The InChIKey is ALNDVWPEAVYDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c24-17-18-5-4-6-19(15-18)26-20-9-10-25-22(16-20)23(29)28-13-11-27(12-14-28)21-7-2-1-3-8-21/h1-10,15-16H,11-14H2,(H,25,26).
What are the key properties of 3-[[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile?
3-[[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile has a molecular weight of 383.46 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 109215208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).