4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-[(cyclopropylamino)methyl]anilino]benzonitrile

C28H29N5O — CID 72950508

IUPAC4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-[(cyclopropylamino)methyl]anilino]benzonitrile
SMILESCc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CNC1CC1
InChIInChI=1S/C28H29N5O/c1-18-12-21(4-3-11-29)13-19(2)28(18)34-27-15-26(33-24-7-5-20(16-30)6-8-24)25(31)14-22(27)17-32-23-9-10-23/h5-8,12-15,23,32-33H,3-4,9-10,17,31H2,1-2H3
InChIKeyZMPVYPMFNBYUHP-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.00
Rot. Bonds9

About 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-[(cyclopropylamino)methyl]anilino]benzonitrile

4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-[(cyclopropylamino)methyl]anilino]benzonitrile (PubChem CID 72950508) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-[(cyclopropylamino)methyl]anilino]benzonitrile.

Molecular Properties

Compound Name4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-[(cyclopropylamino)methyl]anilino]benzonitrile
PubChem CID72950508
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-[(cyclopropylamino)methyl]anilino]benzonitrile
SMILESCc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CNC1CC1
InChIInChI=1S/C28H29N5O/c1-18-12-21(4-3-11-29)13-19(2)28(18)34-27-15-26(33-24-7-5-20(16-30)6-8-24)25(31)14-22(27)17-32-23-9-10-23/h5-8,12-15,23,32-33H,3-4,9-10,17,31H2,1-2H3
InChIKeyZMPVYPMFNBYUHP-UHFFFAOYSA-N
XLogP6.00
TPSA106.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-[(cyclopropylamino)methyl]anilino]benzonitrile?
The IUPAC name of 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-[(cyclopropylamino)methyl]anilino]benzonitrile (CID 72950508) is 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-[(cyclopropylamino)methyl]anilino]benzonitrile.
What is the SMILES notation for 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-[(cyclopropylamino)methyl]anilino]benzonitrile?
The canonical SMILES for 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-[(cyclopropylamino)methyl]anilino]benzonitrile is Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CNC1CC1.
What is the InChIKey of 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-[(cyclopropylamino)methyl]anilino]benzonitrile?
The InChIKey is ZMPVYPMFNBYUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c1-18-12-21(4-3-11-29)13-19(2)28(18)34-27-15-26(33-24-7-5-20(16-30)6-8-24)25(31)14-22(27)17-32-23-9-10-23/h5-8,12-15,23,32-33H,3-4,9-10,17,31H2,1-2H3.
What are the key properties of 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-[(cyclopropylamino)methyl]anilino]benzonitrile?
4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-[(cyclopropylamino)methyl]anilino]benzonitrile has a molecular weight of 451.57 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[4-(2-cyanoethyl)-2,6-dimethylphenoxy]-4-[(cyclopropylamino)methyl]anilino]benzonitrile is sourced from PubChem (CID 72950508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).