5-(3-methoxyphenyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]benzonitrile

C26H26N4O2 — CID 66599413

IUPAC5-(3-methoxyphenyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]benzonitrile
SMILESCOc1cccc(-c2ccc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)c(C#N)c2)c1
InChIInChI=1S/C26H26N4O2/c1-29-12-14-30(15-13-29)26(31)19-6-9-23(10-7-19)28-25-11-8-21(16-22(25)18-27)20-4-3-5-24(17-20)32-2/h3-11,16-17,28H,12-15H2,1-2H3
InChIKeyHRRVYMAPZYOSGF-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.37
Rot. Bonds5

About 5-(3-methoxyphenyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]benzonitrile

5-(3-methoxyphenyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]benzonitrile (PubChem CID 66599413) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]benzonitrile.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]benzonitrile
PubChem CID66599413
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name5-(3-methoxyphenyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]benzonitrile
SMILESCOc1cccc(-c2ccc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)c(C#N)c2)c1
InChIInChI=1S/C26H26N4O2/c1-29-12-14-30(15-13-29)26(31)19-6-9-23(10-7-19)28-25-11-8-21(16-22(25)18-27)20-4-3-5-24(17-20)32-2/h3-11,16-17,28H,12-15H2,1-2H3
InChIKeyHRRVYMAPZYOSGF-UHFFFAOYSA-N
XLogP4.37
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]benzonitrile?
The IUPAC name of 5-(3-methoxyphenyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]benzonitrile (CID 66599413) is 5-(3-methoxyphenyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]benzonitrile.
What is the SMILES notation for 5-(3-methoxyphenyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]benzonitrile?
The canonical SMILES for 5-(3-methoxyphenyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]benzonitrile is COc1cccc(-c2ccc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)c(C#N)c2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]benzonitrile?
The InChIKey is HRRVYMAPZYOSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-29-12-14-30(15-13-29)26(31)19-6-9-23(10-7-19)28-25-11-8-21(16-22(25)18-27)20-4-3-5-24(17-20)32-2/h3-11,16-17,28H,12-15H2,1-2H3.
What are the key properties of 5-(3-methoxyphenyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]benzonitrile?
5-(3-methoxyphenyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]benzonitrile has a molecular weight of 426.52 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]benzonitrile is sourced from PubChem (CID 66599413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).