4-[(Z)-[(2S)-3-benzyl-2-(4-carboxyphenyl)-5-oxoimidazolidin-1-yl]iminomethyl]benzoic acid

C25H21N3O5 — CID 94846815

IUPAC4-[(Z)-[(2S)-3-benzyl-2-(4-carboxyphenyl)-5-oxoimidazolidin-1-yl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N\N2C(=O)CN(Cc3ccccc3)[C@@H]2c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H21N3O5/c29-22-16-27(15-18-4-2-1-3-5-18)23(19-10-12-21(13-11-19)25(32)33)28(22)26-14-17-6-8-20(9-7-17)24(30)31/h1-14,23H,15-16H2,(H,30,31)(H,32,33)/b26-14-/t23-/m0/s1
InChIKeyCECPWYHEOFTFHZ-KLNAUVTNSA-N
MW443.46 g/mol
LogP3.46
Rot. Bonds7

About 4-[(Z)-[(2S)-3-benzyl-2-(4-carboxyphenyl)-5-oxoimidazolidin-1-yl]iminomethyl]benzoic acid

4-[(Z)-[(2S)-3-benzyl-2-(4-carboxyphenyl)-5-oxoimidazolidin-1-yl]iminomethyl]benzoic acid (PubChem CID 94846815) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-[(Z)-[(2S)-3-benzyl-2-(4-carboxyphenyl)-5-oxoimidazolidin-1-yl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[(2S)-3-benzyl-2-(4-carboxyphenyl)-5-oxoimidazolidin-1-yl]iminomethyl]benzoic acid
PubChem CID94846815
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name4-[(Z)-[(2S)-3-benzyl-2-(4-carboxyphenyl)-5-oxoimidazolidin-1-yl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N\N2C(=O)CN(Cc3ccccc3)[C@@H]2c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H21N3O5/c29-22-16-27(15-18-4-2-1-3-5-18)23(19-10-12-21(13-11-19)25(32)33)28(22)26-14-17-6-8-20(9-7-17)24(30)31/h1-14,23H,15-16H2,(H,30,31)(H,32,33)/b26-14-/t23-/m0/s1
InChIKeyCECPWYHEOFTFHZ-KLNAUVTNSA-N
XLogP3.46
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-benzyl-2-phenyl-3-(1-phenylethylideneamino)imidazolidin-4-one
CID 129440112
(2S)-1-benzyl-2-(4-methylphenyl)-3-[(Z)-1-phenylethylideneamino]imidazolidin-4-one
CID 5456799
1-benzyl-2-(4-methoxyphenyl)-3-(1-phenylethylideneamino)imidazolidin-4-one
CID 2859837
(2S)-3-[(Z)-benzylideneamino]-2-phenyl-1-propan-2-ylimidazolidin-4-one
CID 40531961
(2R)-1-benzyl-3-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-pyridin-4-ylimidazolidin-4-one
CID 5441923
(2S)-1-benzyl-3-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-naphthalen-1-ylimidazolidin-4-one
CID 94846821
4-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(4-formylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-1-yl]methyl]benzoic acid
CID 54179350
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate
CID 992690
4-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid
CID 1368833
4-[[(2S)-2-benzylpiperazin-1-yl]methyl]benzoic acid
CID 45072762
4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414062

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(2S)-3-benzyl-2-(4-carboxyphenyl)-5-oxoimidazolidin-1-yl]iminomethyl]benzoic acid?
The IUPAC name of 4-[(Z)-[(2S)-3-benzyl-2-(4-carboxyphenyl)-5-oxoimidazolidin-1-yl]iminomethyl]benzoic acid (CID 94846815) is 4-[(Z)-[(2S)-3-benzyl-2-(4-carboxyphenyl)-5-oxoimidazolidin-1-yl]iminomethyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[(2S)-3-benzyl-2-(4-carboxyphenyl)-5-oxoimidazolidin-1-yl]iminomethyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[(2S)-3-benzyl-2-(4-carboxyphenyl)-5-oxoimidazolidin-1-yl]iminomethyl]benzoic acid is O=C(O)c1ccc(/C=N\N2C(=O)CN(Cc3ccccc3)[C@@H]2c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(Z)-[(2S)-3-benzyl-2-(4-carboxyphenyl)-5-oxoimidazolidin-1-yl]iminomethyl]benzoic acid?
The InChIKey is CECPWYHEOFTFHZ-KLNAUVTNSA-N. The full InChI is InChI=1S/C25H21N3O5/c29-22-16-27(15-18-4-2-1-3-5-18)23(19-10-12-21(13-11-19)25(32)33)28(22)26-14-17-6-8-20(9-7-17)24(30)31/h1-14,23H,15-16H2,(H,30,31)(H,32,33)/b26-14-/t23-/m0/s1.
What are the key properties of 4-[(Z)-[(2S)-3-benzyl-2-(4-carboxyphenyl)-5-oxoimidazolidin-1-yl]iminomethyl]benzoic acid?
4-[(Z)-[(2S)-3-benzyl-2-(4-carboxyphenyl)-5-oxoimidazolidin-1-yl]iminomethyl]benzoic acid has a molecular weight of 443.46 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(2S)-3-benzyl-2-(4-carboxyphenyl)-5-oxoimidazolidin-1-yl]iminomethyl]benzoic acid is sourced from PubChem (CID 94846815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).