(2R,3R)-3-anilino-2-(benzhydrylideneamino)-3-(4-methylphenyl)propanenitrile

C29H25N3 — CID 40549544

IUPAC(2R,3R)-3-anilino-2-(benzhydrylideneamino)-3-(4-methylphenyl)propanenitrile
SMILESCc1ccc([C@@H](Nc2ccccc2)[C@H](C#N)N=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H25N3/c1-22-17-19-25(20-18-22)29(31-26-15-9-4-10-16-26)27(21-30)32-28(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-20,27,29,31H,1H3/t27-,29+/m0/s1
InChIKeyKUYZSVXYXUNGMC-LMSSTIIKSA-N
MW415.54 g/mol
LogP6.58
Rot. Bonds7

About (2R,3R)-3-anilino-2-(benzhydrylideneamino)-3-(4-methylphenyl)propanenitrile

(2R,3R)-3-anilino-2-(benzhydrylideneamino)-3-(4-methylphenyl)propanenitrile (PubChem CID 40549544) has the molecular formula C29H25N3 and a molecular weight of 415.54 g/mol. Its IUPAC name is (2R,3R)-3-anilino-2-(benzhydrylideneamino)-3-(4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name(2R,3R)-3-anilino-2-(benzhydrylideneamino)-3-(4-methylphenyl)propanenitrile
PubChem CID40549544
Molecular FormulaC29H25N3
Molecular Weight415.54 g/mol
Exact Mass415.20
IUPAC Name(2R,3R)-3-anilino-2-(benzhydrylideneamino)-3-(4-methylphenyl)propanenitrile
SMILESCc1ccc([C@@H](Nc2ccccc2)[C@H](C#N)N=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H25N3/c1-22-17-19-25(20-18-22)29(31-26-15-9-4-10-16-26)27(21-30)32-28(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-20,27,29,31H,1H3/t27-,29+/m0/s1
InChIKeyKUYZSVXYXUNGMC-LMSSTIIKSA-N
XLogP6.58
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2S)-2-(benzhydrylideneamino)-1-(4-chlorophenyl)-2-phenylethyl]aniline
CID 27153311
methyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-cyanophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 135064690
2-(benzhydrylideneamino)-2-(2-methylphenyl)acetonitrile
CID 14591087
N-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline
CID 102422262
N-[[(4-methylphenyl)-phenylmethylidene]amino]aniline
CID 78146288
N-[(1S,2R)-2-(benzhydrylideneamino)-1,2-diphenylethyl]-4-methylbenzenesulfonamide;N-[(1R,2S)-2-(benzhydrylideneamino)-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 139042258
(2R)-2-(benzhydrylamino)-2-(4-methylphenyl)acetonitrile
CID 71293872
2-(benzhydrylideneamino)butanenitrile
CID 24977176
3-anilino-2-benzyl-3-phenylpropanenitrile
CID 602695
2-(benzylamino)-2-(4-methylphenyl)acetonitrile
CID 15852212
methyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-chloroanilino)-3-phenylpropanoate
CID 27001668
(1S,2S)-1-anilino-1-phenylpropan-2-ol
CID 166445226

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-anilino-2-(benzhydrylideneamino)-3-(4-methylphenyl)propanenitrile?
The IUPAC name of (2R,3R)-3-anilino-2-(benzhydrylideneamino)-3-(4-methylphenyl)propanenitrile (CID 40549544) is (2R,3R)-3-anilino-2-(benzhydrylideneamino)-3-(4-methylphenyl)propanenitrile.
What is the SMILES notation for (2R,3R)-3-anilino-2-(benzhydrylideneamino)-3-(4-methylphenyl)propanenitrile?
The canonical SMILES for (2R,3R)-3-anilino-2-(benzhydrylideneamino)-3-(4-methylphenyl)propanenitrile is Cc1ccc([C@@H](Nc2ccccc2)[C@H](C#N)N=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2R,3R)-3-anilino-2-(benzhydrylideneamino)-3-(4-methylphenyl)propanenitrile?
The InChIKey is KUYZSVXYXUNGMC-LMSSTIIKSA-N. The full InChI is InChI=1S/C29H25N3/c1-22-17-19-25(20-18-22)29(31-26-15-9-4-10-16-26)27(21-30)32-28(23-11-5-2-6-12-23)24-13-7-3-8-14-24/h2-20,27,29,31H,1H3/t27-,29+/m0/s1.
What are the key properties of (2R,3R)-3-anilino-2-(benzhydrylideneamino)-3-(4-methylphenyl)propanenitrile?
(2R,3R)-3-anilino-2-(benzhydrylideneamino)-3-(4-methylphenyl)propanenitrile has a molecular weight of 415.54 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-anilino-2-(benzhydrylideneamino)-3-(4-methylphenyl)propanenitrile is sourced from PubChem (CID 40549544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).