4-(dimethylamino)-2-(2-methoxyphenyl)-2-phenylbutanenitrile;oxalic acid

C21H24N2O5 — CID 23311356

IUPAC4-(dimethylamino)-2-(2-methoxyphenyl)-2-phenylbutanenitrile;oxalic acid
SMILESCOc1ccccc1C(C#N)(CCN(C)C)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H22N2O.C2H2O4/c1-21(2)14-13-19(15-20,16-9-5-4-6-10-16)17-11-7-8-12-18(17)22-3;3-1(4)2(5)6/h4-12H,13-14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyGDOGITCDLRMIKG-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.61
Rot. Bonds6

About 4-(dimethylamino)-2-(2-methoxyphenyl)-2-phenylbutanenitrile;oxalic acid

4-(dimethylamino)-2-(2-methoxyphenyl)-2-phenylbutanenitrile;oxalic acid (PubChem CID 23311356) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 4-(dimethylamino)-2-(2-methoxyphenyl)-2-phenylbutanenitrile;oxalic acid.

Molecular Properties

Compound Name4-(dimethylamino)-2-(2-methoxyphenyl)-2-phenylbutanenitrile;oxalic acid
PubChem CID23311356
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name4-(dimethylamino)-2-(2-methoxyphenyl)-2-phenylbutanenitrile;oxalic acid
SMILESCOc1ccccc1C(C#N)(CCN(C)C)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H22N2O.C2H2O4/c1-21(2)14-13-19(15-20,16-9-5-4-6-10-16)17-11-7-8-12-18(17)22-3;3-1(4)2(5)6/h4-12H,13-14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyGDOGITCDLRMIKG-UHFFFAOYSA-N
XLogP2.61
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid
CID 69134133
2-(3-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile;hydrochloride
CID 70474572
4-(dimethylamino)-2-[2-(dimethylamino)ethyl]-2-phenylbutanenitrile;hydrochloride
CID 54599725
2-amino-3-hydroxy-2-(2-methoxyphenyl)propanoic acid
CID 22456431
2-methoxyphenol;oxalic acid
CID 162319729
2-methoxy-1-(2-methoxyphenyl)-1-phenylethanol
CID 103465436
3-hydroxy-3-(2-methoxyphenyl)butanenitrile
CID 79117864
2-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4-phenylbutanenitrile
CID 13316584
3-(2-methoxyphenyl)penta-1,4-diyn-3-ol
CID 11056360
N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid
CID 2934373
[(2,3-dimethoxyphenyl)-diphenylmethyl]phosphonic acid
CID 67379044
1-[ethylsulfonyl-(2-methoxyphenyl)-phenylmethyl]-2-methoxybenzene
CID 70298562

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-(2-methoxyphenyl)-2-phenylbutanenitrile;oxalic acid?
The IUPAC name of 4-(dimethylamino)-2-(2-methoxyphenyl)-2-phenylbutanenitrile;oxalic acid (CID 23311356) is 4-(dimethylamino)-2-(2-methoxyphenyl)-2-phenylbutanenitrile;oxalic acid.
What is the SMILES notation for 4-(dimethylamino)-2-(2-methoxyphenyl)-2-phenylbutanenitrile;oxalic acid?
The canonical SMILES for 4-(dimethylamino)-2-(2-methoxyphenyl)-2-phenylbutanenitrile;oxalic acid is COc1ccccc1C(C#N)(CCN(C)C)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 4-(dimethylamino)-2-(2-methoxyphenyl)-2-phenylbutanenitrile;oxalic acid?
The InChIKey is GDOGITCDLRMIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O.C2H2O4/c1-21(2)14-13-19(15-20,16-9-5-4-6-10-16)17-11-7-8-12-18(17)22-3;3-1(4)2(5)6/h4-12H,13-14H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 4-(dimethylamino)-2-(2-methoxyphenyl)-2-phenylbutanenitrile;oxalic acid?
4-(dimethylamino)-2-(2-methoxyphenyl)-2-phenylbutanenitrile;oxalic acid has a molecular weight of 384.43 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-(2-methoxyphenyl)-2-phenylbutanenitrile;oxalic acid is sourced from PubChem (CID 23311356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).