2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid

C27H29N3O2 — CID 140599504

IUPAC2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid
SMILESO=C(O)C/N=C(\c1ccccc1)c1ccccc1NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C27H29N3O2/c31-26(32)19-29-27(22-12-5-2-6-13-22)24-15-7-8-16-25(24)28-18-23-14-9-17-30(23)20-21-10-3-1-4-11-21/h1-8,10-13,15-16,23,28H,9,14,17-20H2,(H,31,32)/b29-27+
InChIKeyXMDXMSJEWMPZLF-ORIPQNMZSA-N
MW427.55 g/mol
LogP4.69
Rot. Bonds9

About 2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid

2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid (PubChem CID 140599504) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid
PubChem CID140599504
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid
SMILESO=C(O)C/N=C(\c1ccccc1)c1ccccc1NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C27H29N3O2/c31-26(32)19-29-27(22-12-5-2-6-13-22)24-15-7-8-16-25(24)28-18-23-14-9-17-30(23)20-21-10-3-1-4-11-21/h1-8,10-13,15-16,23,28H,9,14,17-20H2,(H,31,32)/b29-27+
InChIKeyXMDXMSJEWMPZLF-ORIPQNMZSA-N
XLogP4.69
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+)
CID 139211162
2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid
CID 10907370
2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid
CID 24987704
1-benzyl-N-[2-(N-ethyl-C-phenylcarbonimidoyl)phenyl]pyrrolidine-2-carboxamide
CID 89270517
(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel
CID 91653758
2-[[[2-[[(2S)-1-[(2-methylsulfanylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]acetic acid
CID 51354383
2-(1-benzylpyrrolidin-2-yl)-1-phenylethanone
CID 122375252
4-acetyl-2-[(1-benzylpyrrolidin-2-yl)methylamino]benzonitrile
CID 133458156
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111583204
2-[[[(1-benzylpyrrolidin-2-yl)methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
CID 111582964
(2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)
CID 164979649
N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]prop-2-enamide
CID 167927460

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid?
The IUPAC name of 2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid (CID 140599504) is 2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid.
What is the SMILES notation for 2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid?
The canonical SMILES for 2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid is O=C(O)C/N=C(\c1ccccc1)c1ccccc1NCC1CCCN1Cc1ccccc1.
What is the InChIKey of 2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid?
The InChIKey is XMDXMSJEWMPZLF-ORIPQNMZSA-N. The full InChI is InChI=1S/C27H29N3O2/c31-26(32)19-29-27(22-12-5-2-6-13-22)24-15-7-8-16-25(24)28-18-23-14-9-17-30(23)20-21-10-3-1-4-11-21/h1-8,10-13,15-16,23,28H,9,14,17-20H2,(H,31,32)/b29-27+.
What are the key properties of 2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid?
2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid has a molecular weight of 427.55 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[(1-benzylpyrrolidin-2-yl)methylamino]phenyl]-phenylmethylidene]amino]acetic acid is sourced from PubChem (CID 140599504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).