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

C27H24ClN3O3 — CID 1408090

IUPAC4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-ethyl-N-phenylbenzamide
SMILESCCN(C(=O)c1ccc(CNC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1)c1ccccc1
InChIInChI=1S/C27H24ClN3O3/c1-2-30(22-11-7-4-8-12-22)25(32)21-15-13-19(14-16-21)17-29-24-23(28)26(33)31(27(24)34)18-20-9-5-3-6-10-20/h3-16,29H,2,17-18H2,1H3
InChIKeyQUHURBMQWYDBGC-UHFFFAOYSA-N
MW473.96 g/mol
LogP4.46
Rot. Bonds8

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

4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-ethyl-N-phenylbenzamide (PubChem CID 1408090) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-ethyl-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-ethyl-N-phenylbenzamide
PubChem CID1408090
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Name4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-ethyl-N-phenylbenzamide
SMILESCCN(C(=O)c1ccc(CNC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1)c1ccccc1
InChIInChI=1S/C27H24ClN3O3/c1-2-30(22-11-7-4-8-12-22)25(32)21-15-13-19(14-16-21)17-29-24-23(28)26(33)31(27(24)34)18-20-9-5-3-6-10-20/h3-16,29H,2,17-18H2,1H3
InChIKeyQUHURBMQWYDBGC-UHFFFAOYSA-N
XLogP4.46
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide
CID 1408099
1-benzyl-3-chloro-4-[(4-fluorophenyl)methylamino]pyrrole-2,5-dione
CID 716965
1-benzyl-3-chloro-4-[[4-(piperidine-1-carbonyl)phenyl]methylamino]pyrrole-2,5-dione
CID 1408092
4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1408149
4-[[[4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]methyl]benzoic acid
CID 1408319
4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 1408275
1-N-benzyl-1-N,4-N-diethyl-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047506
methyl 4-[[4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]benzoate
CID 1408267
6-[(4-chlorophenyl)methylamino]-N-ethyl-N-phenylpyridazine-3-carboxamide
CID 109119843
5-[(4-chlorophenyl)methylamino]-N-ethyl-N-phenylpyrazine-2-carboxamide
CID 109282125
4-(dimethylamino)-N-ethyl-N-phenylbenzamide
CID 110757236
4-(cyanomethyl)-N-ethyl-N-phenylbenzamide
CID 82179228

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-ethyl-N-phenylbenzamide?
The IUPAC name of 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-ethyl-N-phenylbenzamide (CID 1408090) is 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-ethyl-N-phenylbenzamide.
What is the SMILES notation for 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-ethyl-N-phenylbenzamide?
The canonical SMILES for 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-ethyl-N-phenylbenzamide is CCN(C(=O)c1ccc(CNC2=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]methyl]-N-ethyl-N-phenylbenzamide?
The InChIKey is QUHURBMQWYDBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c1-2-30(22-11-7-4-8-12-22)25(32)21-15-13-19(14-16-21)17-29-24-23(28)26(33)31(27(24)34)18-20-9-5-3-6-10-20/h3-16,29H,2,17-18H2,1H3.
What are the key properties of 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-ethyl-N-phenylbenzamide?
4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-ethyl-N-phenylbenzamide has a molecular weight of 473.96 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 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-ethyl-N-phenylbenzamide is sourced from PubChem (CID 1408090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).