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

C29H28ClN3O5 — CID 1408149

IUPAC4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(CNC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)cc1OC
InChIInChI=1S/C29H28ClN3O5/c1-37-23-13-10-19(16-24(23)38-2)14-15-31-27(34)22-11-8-20(9-12-22)17-32-26-25(30)28(35)33(29(26)36)18-21-6-4-3-5-7-21/h3-13,16,32H,14-15,17-18H2,1-2H3,(H,31,34)
InChIKeyXARFZGAFQQLHJN-UHFFFAOYSA-N
MW534.01 g/mol
LogP3.79
Rot. Bonds11

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

4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (PubChem CID 1408149) has the molecular formula C29H28ClN3O5 and a molecular weight of 534.01 g/mol. Its IUPAC name is 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
PubChem CID1408149
Molecular FormulaC29H28ClN3O5
Molecular Weight534.01 g/mol
Exact Mass533.17
IUPAC Name4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(CNC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)cc1OC
InChIInChI=1S/C29H28ClN3O5/c1-37-23-13-10-19(16-24(23)38-2)14-15-31-27(34)22-11-8-20(9-12-22)17-32-26-25(30)28(35)33(29(26)36)18-21-6-4-3-5-7-21/h3-13,16,32H,14-15,17-18H2,1-2H3,(H,31,34)
InChIKeyXARFZGAFQQLHJN-UHFFFAOYSA-N
XLogP3.79
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.01
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-phenylbenzamide
CID 1408099
(11R)-5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98208061
5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3403841
4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-ethyl-N-phenylbenzamide
CID 1408090
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(phenoxymethyl)benzamide
CID 26733446
4-[[[4-chloro-1-[(4-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]-N-(3-methoxyphenyl)benzamide
CID 1408246
4-[[[4-[[[4-chloro-1-[(2-chlorophenyl)methyl]-2,5-dioxopyrrol-3-yl]amino]methyl]benzoyl]amino]methyl]benzoic acid
CID 1408319
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 92685926
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 22589914
6-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-phenylethyl)pyridine-3-carboxamide
CID 1447920
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119263813
1-benzyl-3-chloro-4-[[4-(piperidine-1-carbonyl)phenyl]methylamino]pyrrole-2,5-dione
CID 1408092

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (CID 1408149) is 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is COc1ccc(CCNC(=O)c2ccc(CNC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)cc1OC.
What is the InChIKey of 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The InChIKey is XARFZGAFQQLHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O5/c1-37-23-13-10-19(16-24(23)38-2)14-15-31-27(34)22-11-8-20(9-12-22)17-32-26-25(30)28(35)33(29(26)36)18-21-6-4-3-5-7-21/h3-13,16,32H,14-15,17-18H2,1-2H3,(H,31,34).
What are the key properties of 4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide has a molecular weight of 534.01 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 1408149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).