4-[5-(4-cyanoanilino)-4-methyl-2-(piperazin-1-ylmethyl)phenoxy]-3,5-dimethylbenzonitrile

C28H29N5O — CID 123757573

IUPAC4-[5-(4-cyanoanilino)-4-methyl-2-(piperazin-1-ylmethyl)phenoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(CN2CCNCC2)c(Oc2c(C)cc(C#N)cc2C)cc1Nc1ccc(C#N)cc1
InChIInChI=1S/C28H29N5O/c1-19-14-24(18-33-10-8-31-9-11-33)27(34-28-20(2)12-23(17-30)13-21(28)3)15-26(19)32-25-6-4-22(16-29)5-7-25/h4-7,12-15,31-32H,8-11,18H2,1-3H3
InChIKeyBXDJUPHLZAVUJG-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.30
Rot. Bonds6

About 4-[5-(4-cyanoanilino)-4-methyl-2-(piperazin-1-ylmethyl)phenoxy]-3,5-dimethylbenzonitrile

4-[5-(4-cyanoanilino)-4-methyl-2-(piperazin-1-ylmethyl)phenoxy]-3,5-dimethylbenzonitrile (PubChem CID 123757573) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-[5-(4-cyanoanilino)-4-methyl-2-(piperazin-1-ylmethyl)phenoxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[5-(4-cyanoanilino)-4-methyl-2-(piperazin-1-ylmethyl)phenoxy]-3,5-dimethylbenzonitrile
PubChem CID123757573
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name4-[5-(4-cyanoanilino)-4-methyl-2-(piperazin-1-ylmethyl)phenoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(CN2CCNCC2)c(Oc2c(C)cc(C#N)cc2C)cc1Nc1ccc(C#N)cc1
InChIInChI=1S/C28H29N5O/c1-19-14-24(18-33-10-8-31-9-11-33)27(34-28-20(2)12-23(17-30)13-21(28)3)15-26(19)32-25-6-4-22(16-29)5-7-25/h4-7,12-15,31-32H,8-11,18H2,1-3H3
InChIKeyBXDJUPHLZAVUJG-UHFFFAOYSA-N
XLogP5.30
TPSA84.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-(Benzyloxy)-2-methylphenyl)piperazine
CID 25263303
4-[2-Amino-5-[4-(2-cyanoethyl)-2,6-dimethyl-phenoxy]-4-[(cyclopropylamino)methyl]anilino]benzonitrile
CID 72950508
1-{3-[(3-Fluorophenyl)methoxy]-2-methylphenyl}piperazine
CID 25263304
3-[2-Methyl-3-(piperazin-1-yl)phenoxymethyl]benzonitrile
CID 25263306
1-{3-[(2-Fluorophenyl)methoxy]-2-methylphenyl}piperazine
CID 25263307
1-{3-[(3,4-Difluorophenyl)methoxy]-2-methylphenyl}piperazine
CID 25263308
1-{2-methyl-3-[(1S)-1-phenylethoxy]phenyl}piperazine
CID 25263311
1-{2-methyl-3-[(1R)-1-phenylethoxy]phenyl}piperazine
CID 25263312
4-[2-amino-5-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]anilino]benzonitrile
CID 49851085
4-[3-(4-Cyanoanilino)-4-nitro-phenoxy]-3,5-dimethyl-benzonitrile
CID 49777923
4-[2-Amino-5-[4-(2-cyanoethyl)-2,6-dimethyl-phenoxy]-4-(trifluoromethyl)anilino]benzonitrile
CID 66561347
4-[4-Amino-5-(4-cyanoanilino)-2-(methylaminomethyl)phenoxy]-3,5-dimethylbenzonitrile
CID 72948288

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyanoanilino)-4-methyl-2-(piperazin-1-ylmethyl)phenoxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[5-(4-cyanoanilino)-4-methyl-2-(piperazin-1-ylmethyl)phenoxy]-3,5-dimethylbenzonitrile (CID 123757573) is 4-[5-(4-cyanoanilino)-4-methyl-2-(piperazin-1-ylmethyl)phenoxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[5-(4-cyanoanilino)-4-methyl-2-(piperazin-1-ylmethyl)phenoxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[5-(4-cyanoanilino)-4-methyl-2-(piperazin-1-ylmethyl)phenoxy]-3,5-dimethylbenzonitrile is Cc1cc(CN2CCNCC2)c(Oc2c(C)cc(C#N)cc2C)cc1Nc1ccc(C#N)cc1.
What is the InChIKey of 4-[5-(4-cyanoanilino)-4-methyl-2-(piperazin-1-ylmethyl)phenoxy]-3,5-dimethylbenzonitrile?
The InChIKey is BXDJUPHLZAVUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c1-19-14-24(18-33-10-8-31-9-11-33)27(34-28-20(2)12-23(17-30)13-21(28)3)15-26(19)32-25-6-4-22(16-29)5-7-25/h4-7,12-15,31-32H,8-11,18H2,1-3H3.
What are the key properties of 4-[5-(4-cyanoanilino)-4-methyl-2-(piperazin-1-ylmethyl)phenoxy]-3,5-dimethylbenzonitrile?
4-[5-(4-cyanoanilino)-4-methyl-2-(piperazin-1-ylmethyl)phenoxy]-3,5-dimethylbenzonitrile has a molecular weight of 451.57 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-cyanoanilino)-4-methyl-2-(piperazin-1-ylmethyl)phenoxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 123757573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).