2-[(2-anilino-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]propanedinitrile

C24H23N3O — CID 10474258

IUPAC2-[(2-anilino-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]propanedinitrile
SMILESCC1(C)CC(=O)C(C(c2ccccc2)C(C#N)C#N)=C(Nc2ccccc2)C1
InChIInChI=1S/C24H23N3O/c1-24(2)13-20(27-19-11-7-4-8-12-19)23(21(28)14-24)22(18(15-25)16-26)17-9-5-3-6-10-17/h3-12,18,22,27H,13-14H2,1-2H3
InChIKeyXKGHNMVLFBLBIM-UHFFFAOYSA-N
MW369.47 g/mol
LogP5.19
Rot. Bonds5

About 2-[(2-anilino-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]propanedinitrile

2-[(2-anilino-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]propanedinitrile (PubChem CID 10474258) has the molecular formula C24H23N3O and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[(2-anilino-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]propanedinitrile.

Molecular Properties

Compound Name2-[(2-anilino-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]propanedinitrile
PubChem CID10474258
Molecular FormulaC24H23N3O
Molecular Weight369.47 g/mol
Exact Mass369.18
IUPAC Name2-[(2-anilino-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]propanedinitrile
SMILESCC1(C)CC(=O)C(C(c2ccccc2)C(C#N)C#N)=C(Nc2ccccc2)C1
InChIInChI=1S/C24H23N3O/c1-24(2)13-20(27-19-11-7-4-8-12-19)23(21(28)14-24)22(18(15-25)16-26)17-9-5-3-6-10-17/h3-12,18,22,27H,13-14H2,1-2H3
InChIKeyXKGHNMVLFBLBIM-UHFFFAOYSA-N
XLogP5.19
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-anilino-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]propanedinitrile?
The IUPAC name of 2-[(2-anilino-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]propanedinitrile (CID 10474258) is 2-[(2-anilino-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]propanedinitrile.
What is the SMILES notation for 2-[(2-anilino-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]propanedinitrile?
The canonical SMILES for 2-[(2-anilino-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]propanedinitrile is CC1(C)CC(=O)C(C(c2ccccc2)C(C#N)C#N)=C(Nc2ccccc2)C1.
What is the InChIKey of 2-[(2-anilino-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]propanedinitrile?
The InChIKey is XKGHNMVLFBLBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O/c1-24(2)13-20(27-19-11-7-4-8-12-19)23(21(28)14-24)22(18(15-25)16-26)17-9-5-3-6-10-17/h3-12,18,22,27H,13-14H2,1-2H3.
What are the key properties of 2-[(2-anilino-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]propanedinitrile?
2-[(2-anilino-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]propanedinitrile has a molecular weight of 369.47 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-anilino-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]propanedinitrile is sourced from PubChem (CID 10474258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).