(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel

C28H28N3NiO3- — CID 91653758

IUPAC(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel
SMILESCc1ccc([N-]C(=O)C2CCCN2Cc2ccccc2)c(/C(=N\CC(=O)O)c2ccccc2)c1.[Ni]
InChIInChI=1S/C28H29N3O3.Ni/c1-20-14-15-24(23(17-20)27(29-18-26(32)33)22-11-6-3-7-12-22)30-28(34)25-13-8-16-31(25)19-21-9-4-2-5-10-21;/h2-7,9-12,14-15,17,25H,8,13,16,18-19H2,1H3,(H2,29,30,32,33,34);/p-1
InChIKeyJBWSGBXAQUVFQB-UHFFFAOYSA-M
MW513.24 g/mol
LogP5.11
Rot. Bonds8

About (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel

(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel (PubChem CID 91653758) has the molecular formula C28H28N3NiO3- and a molecular weight of 513.24 g/mol. Its IUPAC name is (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel.

Molecular Properties

Compound Name(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel
PubChem CID91653758
Molecular FormulaC28H28N3NiO3-
Molecular Weight513.24 g/mol
Exact Mass512.15
IUPAC Name(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel
SMILESCc1ccc([N-]C(=O)C2CCCN2Cc2ccccc2)c(/C(=N\CC(=O)O)c2ccccc2)c1.[Ni]
InChIInChI=1S/C28H29N3O3.Ni/c1-20-14-15-24(23(17-20)27(29-18-26(32)33)22-11-6-3-7-12-22)30-28(34)25-13-8-16-31(25)19-21-9-4-2-5-10-21;/h2-7,9-12,14-15,17,25H,8,13,16,18-19H2,1H3,(H2,29,30,32,33,34);/p-1
InChIKeyJBWSGBXAQUVFQB-UHFFFAOYSA-M
XLogP5.11
TPSA84.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.24
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[[2-[(2S)-1-benzylpyrrolidine-2-carbonyl]azanidyl-5-chlorophenyl]-phenylmethylidene]amino]acetate;nickel(3+)
CID 155291090
2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid
CID 10907370
[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-phenylpropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
CID 14019789
[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-hydroxypropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+)
CID 140658073
bis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+)
CID 139211162
2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid
CID 24987704
[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxy-1-deuteriobutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
CID 10414936
[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxypent-4-enyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
CID 10506896
2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid
CID 140599504
(1-benzylpyrrolidine-2-carbonyl)-[2-[N-[(2S)-2-carboxy-1-(4-methoxyphenyl)propan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+)
CID 58427245
[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-(4-fluorophenyl)-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
CID 10054655
1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide
CID 89270517

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel?
The IUPAC name of (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel (CID 91653758) is (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel.
What is the SMILES notation for (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel?
The canonical SMILES for (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel is Cc1ccc([N-]C(=O)C2CCCN2Cc2ccccc2)c(/C(=N\CC(=O)O)c2ccccc2)c1.[Ni].
What is the InChIKey of (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel?
The InChIKey is JBWSGBXAQUVFQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H29N3O3.Ni/c1-20-14-15-24(23(17-20)27(29-18-26(32)33)22-11-6-3-7-12-22)30-28(34)25-13-8-16-31(25)19-21-9-4-2-5-10-21;/h2-7,9-12,14-15,17,25H,8,13,16,18-19H2,1H3,(H2,29,30,32,33,34);/p-1.
What are the key properties of (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel?
(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel has a molecular weight of 513.24 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel is sourced from PubChem (CID 91653758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).