4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide

C26H22ClN3O3 — CID 1178263

IUPAC4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1)c1ccccc1
InChIInChI=1S/C26H22ClN3O3/c1-17(19-10-6-3-7-11-19)28-24(31)20-12-14-21(15-13-20)29-23-22(27)25(32)30(26(23)33)16-18-8-4-2-5-9-18/h2-15,17,29H,16H2,1H3,(H,28,31)/t17-/m0/s1
InChIKeyKSDNMNOHESYXCO-KRWDZBQOSA-N
MW459.93 g/mol
LogP4.61
Rot. Bonds7

About 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide

4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 1178263) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID1178263
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1)c1ccccc1
InChIInChI=1S/C26H22ClN3O3/c1-17(19-10-6-3-7-11-19)28-24(31)20-12-14-21(15-13-20)29-23-22(27)25(32)30(26(23)33)16-18-8-4-2-5-9-18/h2-15,17,29H,16H2,1H3,(H,28,31)/t17-/m0/s1
InChIKeyKSDNMNOHESYXCO-KRWDZBQOSA-N
XLogP4.61
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.61
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

4-[[4-chloro-1-(3-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]-N-(1-phenylethyl)benzamide
CID 5071532
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2-ethylphenyl)benzamide
CID 1194962
4-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-N-(1-phenylethyl)benzamide
CID 4110970
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide
CID 1178256
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chlorophenyl)benzamide
CID 1194953
5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663254
(2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate
CID 1178260
4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide
CID 1408099
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9218396
4-[[2-(4-chlorophenyl)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43887548
4-acetamido-N-(1-phenylethyl)benzamide
CID 2841785
4-hydrazinyl-N-(1-phenylethyl)benzamide
CID 62248478

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide (CID 1178263) is 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide is C[C@H](NC(=O)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1)c1ccccc1.
What is the InChIKey of 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is KSDNMNOHESYXCO-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-17(19-10-6-3-7-11-19)28-24(31)20-12-14-21(15-13-20)29-23-22(27)25(32)30(26(23)33)16-18-8-4-2-5-9-18/h2-15,17,29H,16H2,1H3,(H,28,31)/t17-/m0/s1.
What are the key properties of 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide?
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 459.93 g/mol, XLogP of 4.61, 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]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 1178263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).