bis(2-[N-methyl-4-(3-phenylbutan-2-yl)anilino]acetic acid);nickel

C38H42N2NiO4-4 — CID 58996037

IUPACbis(2-[N-methyl-4-(3-phenylbutan-2-yl)anilino]acetic acid);nickel
SMILES[CH2-]C(c1ccccc1)C([CH2-])c1ccc(N(C)CC(=O)O)cc1.[CH2-]C(c1ccccc1)C([CH2-])c1ccc(N(C)CC(=O)O)cc1.[Ni]
InChIInChI=1S/2C19H21NO2.Ni/c2*1-14(16-7-5-4-6-8-16)15(2)17-9-11-18(12-10-17)20(3)13-19(21)22;/h2*4-12,14-15H,1-2,13H2,3H3,(H,21,22);/q2*-2;
InChIKeyWGASXPOTKPKOED-UHFFFAOYSA-N
MW649.46 g/mol
LogP7.48
Rot. Bonds12

About bis(2-[N-methyl-4-(3-phenylbutan-2-yl)anilino]acetic acid);nickel

bis(2-[N-methyl-4-(3-phenylbutan-2-yl)anilino]acetic acid);nickel (PubChem CID 58996037) has the molecular formula C38H42N2NiO4-4 and a molecular weight of 649.46 g/mol. Its IUPAC name is bis(2-[N-methyl-4-(3-phenylbutan-2-yl)anilino]acetic acid);nickel.

Molecular Properties

Compound Namebis(2-[N-methyl-4-(3-phenylbutan-2-yl)anilino]acetic acid);nickel
PubChem CID58996037
Molecular FormulaC38H42N2NiO4-4
Molecular Weight649.46 g/mol
Exact Mass648.25
IUPAC Namebis(2-[N-methyl-4-(3-phenylbutan-2-yl)anilino]acetic acid);nickel
SMILES[CH2-]C(c1ccccc1)C([CH2-])c1ccc(N(C)CC(=O)O)cc1.[CH2-]C(c1ccccc1)C([CH2-])c1ccc(N(C)CC(=O)O)cc1.[Ni]
InChIInChI=1S/2C19H21NO2.Ni/c2*1-14(16-7-5-4-6-8-16)15(2)17-9-11-18(12-10-17)20(3)13-19(21)22;/h2*4-12,14-15H,1-2,13H2,3H3,(H,21,22);/q2*-2;
InChIKeyWGASXPOTKPKOED-UHFFFAOYSA-N
XLogP7.48
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.46
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(N-methyl-4-propan-2-ylanilino)acetic acid
CID 82113002
(2R)-2-amino-2-phenylacetic acid;2-(N-methylanilino)acetic acid
CID 70231185
4-[3-[4-(dimethylamino)phenyl]butan-2-yl]-N,N-dimethylaniline
CID 101124306
3-(N-methyl-4-propan-2-ylanilino)propanoic acid
CID 17244983
1-(2-hydroxyphenyl)-3-(N-methylanilino)propan-2-one
CID 159401100
methyl 2-(N-methyl-4-propan-2-ylanilino)acetate
CID 115232732
2-[N-(carboxymethyl)anilino]propanoic acid
CID 66721985
2-[N-(3-methylbutan-2-yl)anilino]acetic acid
CID 65059237
2-[[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-methylamino]acetic acid
CID 84758204
2-[(2-methoxy-2-oxo-1-phenylethyl)-methylamino]acetic acid
CID 82345029
2-[[2-(aminomethyl)-1,3-dihydroxy-1,3-diphenylpropan-2-yl]-(carboxymethyl)amino]acetic acid
CID 19418315
2-[(2-methoxy-2-phenylacetyl)-methylamino]acetic acid
CID 62098562

Frequently Asked Questions

What is the IUPAC name of bis(2-[N-methyl-4-(3-phenylbutan-2-yl)anilino]acetic acid);nickel?
The IUPAC name of bis(2-[N-methyl-4-(3-phenylbutan-2-yl)anilino]acetic acid);nickel (CID 58996037) is bis(2-[N-methyl-4-(3-phenylbutan-2-yl)anilino]acetic acid);nickel.
What is the SMILES notation for bis(2-[N-methyl-4-(3-phenylbutan-2-yl)anilino]acetic acid);nickel?
The canonical SMILES for bis(2-[N-methyl-4-(3-phenylbutan-2-yl)anilino]acetic acid);nickel is [CH2-]C(c1ccccc1)C([CH2-])c1ccc(N(C)CC(=O)O)cc1.[CH2-]C(c1ccccc1)C([CH2-])c1ccc(N(C)CC(=O)O)cc1.[Ni].
What is the InChIKey of bis(2-[N-methyl-4-(3-phenylbutan-2-yl)anilino]acetic acid);nickel?
The InChIKey is WGASXPOTKPKOED-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H21NO2.Ni/c2*1-14(16-7-5-4-6-8-16)15(2)17-9-11-18(12-10-17)20(3)13-19(21)22;/h2*4-12,14-15H,1-2,13H2,3H3,(H,21,22);/q2*-2;.
What are the key properties of bis(2-[N-methyl-4-(3-phenylbutan-2-yl)anilino]acetic acid);nickel?
bis(2-[N-methyl-4-(3-phenylbutan-2-yl)anilino]acetic acid);nickel has a molecular weight of 649.46 g/mol, XLogP of 7.48, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[N-methyl-4-(3-phenylbutan-2-yl)anilino]acetic acid);nickel is sourced from PubChem (CID 58996037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).