4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide

C25H20ClN3O3 — CID 1408099

IUPAC4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(CNC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H20ClN3O3/c26-21-22(25(32)29(24(21)31)16-18-7-3-1-4-8-18)27-15-17-11-13-19(14-12-17)23(30)28-20-9-5-2-6-10-20/h1-14,27H,15-16H2,(H,28,30)
InChIKeyFRARZFHLLKFPKO-UHFFFAOYSA-N
MW445.91 g/mol
LogP4.05
Rot. Bonds7

About 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide

4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide (PubChem CID 1408099) has the molecular formula C25H20ClN3O3 and a molecular weight of 445.91 g/mol. Its IUPAC name is 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide
PubChem CID1408099
Molecular FormulaC25H20ClN3O3
Molecular Weight445.91 g/mol
Exact Mass445.12
IUPAC Name4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(CNC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C25H20ClN3O3/c26-21-22(25(32)29(24(21)31)16-18-7-3-1-4-8-18)27-15-17-11-13-19(14-12-17)23(30)28-20-9-5-2-6-10-20/h1-14,27H,15-16H2,(H,28,30)
InChIKeyFRARZFHLLKFPKO-UHFFFAOYSA-N
XLogP4.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]benzoate
CID 1408267
N-(4-acetylphenyl)-4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzamide
CID 1408310
4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(4-sulfamoylphenyl)benzamide
CID 1408256
4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide
CID 1408246
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide
CID 1194956
1-benzyl-3-chloro-4-[(4-fluorophenyl)methylamino]pyrrole-2,5-dione
CID 716965
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chlorophenyl)benzamide
CID 1194953
1-benzyl-3-chloro-4-[[4-(piperidine-1-carbonyl)phenyl]methylamino]pyrrole-2,5-dione
CID 1408092
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-phenylbenzamide
CID 2995396
4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-ethyl-N-phenylbenzamide
CID 1408090
4-[[[4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]methyl]benzoic acid
CID 1408319
4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1408149

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide?
The IUPAC name of 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide (CID 1408099) is 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide?
The canonical SMILES for 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccc(CNC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide?
The InChIKey is FRARZFHLLKFPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O3/c26-21-22(25(32)29(24(21)31)16-18-7-3-1-4-8-18)27-15-17-11-13-19(14-12-17)23(30)28-20-9-5-2-6-10-20/h1-14,27H,15-16H2,(H,28,30).
What are the key properties of 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide?
4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide has a molecular weight of 445.91 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide is sourced from PubChem (CID 1408099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).