2-[4-benzyl-2-[(4-methoxyphenyl)methyl]-3,6-dioxopiperazin-1-yl]-N-[(4-carbamimidoyl-2-chlorophenyl)methyl]acetamide

C29H30ClN5O4 — CID 70094225

IUPAC2-[4-benzyl-2-[(4-methoxyphenyl)methyl]-3,6-dioxopiperazin-1-yl]-N-[(4-carbamimidoyl-2-chlorophenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CN2C(=O)CN(Cc3ccccc3)C(=O)C2Cc2ccc(OC)cc2)c(Cl)c1
InChIInChI=1S/C29H30ClN5O4/c1-39-23-11-7-19(8-12-23)13-25-29(38)34(16-20-5-3-2-4-6-20)18-27(37)35(25)17-26(36)33-15-22-10-9-21(28(31)32)14-24(22)30/h2-12,14,25H,13,15-18H2,1H3,(H3,31,32)(H,33,36)
InChIKeyBMXDGNLUMCADLL-UHFFFAOYSA-N
MW548.04 g/mol
LogP2.73
Rot. Bonds10

About 2-[4-benzyl-2-[(4-methoxyphenyl)methyl]-3,6-dioxopiperazin-1-yl]-N-[(4-carbamimidoyl-2-chlorophenyl)methyl]acetamide

2-[4-benzyl-2-[(4-methoxyphenyl)methyl]-3,6-dioxopiperazin-1-yl]-N-[(4-carbamimidoyl-2-chlorophenyl)methyl]acetamide (PubChem CID 70094225) has the molecular formula C29H30ClN5O4 and a molecular weight of 548.04 g/mol. Its IUPAC name is 2-[4-benzyl-2-[(4-methoxyphenyl)methyl]-3,6-dioxopiperazin-1-yl]-N-[(4-carbamimidoyl-2-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-benzyl-2-[(4-methoxyphenyl)methyl]-3,6-dioxopiperazin-1-yl]-N-[(4-carbamimidoyl-2-chlorophenyl)methyl]acetamide
PubChem CID70094225
Molecular FormulaC29H30ClN5O4
Molecular Weight548.04 g/mol
Exact Mass547.20
IUPAC Name2-[4-benzyl-2-[(4-methoxyphenyl)methyl]-3,6-dioxopiperazin-1-yl]-N-[(4-carbamimidoyl-2-chlorophenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CN2C(=O)CN(Cc3ccccc3)C(=O)C2Cc2ccc(OC)cc2)c(Cl)c1
InChIInChI=1S/C29H30ClN5O4/c1-39-23-11-7-19(8-12-23)13-25-29(38)34(16-20-5-3-2-4-6-20)18-27(37)35(25)17-26(36)33-15-22-10-9-21(28(31)32)14-24(22)30/h2-12,14,25H,13,15-18H2,1H3,(H3,31,32)(H,33,36)
InChIKeyBMXDGNLUMCADLL-UHFFFAOYSA-N
XLogP2.73
TPSA128.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.04
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[4-benzyl-2-[(4-methoxyphenyl)methyl]-3,6-dioxopiperazin-1-yl]-N-[(4-carbamimidoyl-2-chlorophenyl)methyl]acetamide 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

3-benzyl-4-[(4-methoxyphenyl)methyl]-1-methylpiperazine-2,5-dione
CID 171320911
4-[[(4S)-1-benzyl-3-[(2,4-dimethoxy-3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]benzenecarboximidamide
CID 142628845
3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide
CID 102667882
(3R)-3-benzyl-1-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]piperazine-2,5-dione
CID 165417368
3-chloro-4-[(4-methoxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 102667756
3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,4-dione
CID 15149331
2-(4-benzylpiperidin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 27151351
4-[4-benzyl-3-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid
CID 57422389
4-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-(2-phenylethyl)piperazine-2,5-dione
CID 15993066
N-[(2-chlorophenyl)methyl]-2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]acetamide
CID 126479616
(6S,9aS)-8-(1,3-benzodioxol-5-ylmethyl)-6-benzyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888689
2-[2-[(3-benzyl-5-carbamimidoyl-2,3-dihydroindol-1-yl)methyl]-4-methylphenyl]-5-methoxybenzoic acid
CID 11454939

Frequently Asked Questions

What is the IUPAC name of 2-[4-benzyl-2-[(4-methoxyphenyl)methyl]-3,6-dioxopiperazin-1-yl]-N-[(4-carbamimidoyl-2-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-benzyl-2-[(4-methoxyphenyl)methyl]-3,6-dioxopiperazin-1-yl]-N-[(4-carbamimidoyl-2-chlorophenyl)methyl]acetamide (CID 70094225) is 2-[4-benzyl-2-[(4-methoxyphenyl)methyl]-3,6-dioxopiperazin-1-yl]-N-[(4-carbamimidoyl-2-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-benzyl-2-[(4-methoxyphenyl)methyl]-3,6-dioxopiperazin-1-yl]-N-[(4-carbamimidoyl-2-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-benzyl-2-[(4-methoxyphenyl)methyl]-3,6-dioxopiperazin-1-yl]-N-[(4-carbamimidoyl-2-chlorophenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)CN2C(=O)CN(Cc3ccccc3)C(=O)C2Cc2ccc(OC)cc2)c(Cl)c1.
What is the InChIKey of 2-[4-benzyl-2-[(4-methoxyphenyl)methyl]-3,6-dioxopiperazin-1-yl]-N-[(4-carbamimidoyl-2-chlorophenyl)methyl]acetamide?
The InChIKey is BMXDGNLUMCADLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O4/c1-39-23-11-7-19(8-12-23)13-25-29(38)34(16-20-5-3-2-4-6-20)18-27(37)35(25)17-26(36)33-15-22-10-9-21(28(31)32)14-24(22)30/h2-12,14,25H,13,15-18H2,1H3,(H3,31,32)(H,33,36).
What are the key properties of 2-[4-benzyl-2-[(4-methoxyphenyl)methyl]-3,6-dioxopiperazin-1-yl]-N-[(4-carbamimidoyl-2-chlorophenyl)methyl]acetamide?
2-[4-benzyl-2-[(4-methoxyphenyl)methyl]-3,6-dioxopiperazin-1-yl]-N-[(4-carbamimidoyl-2-chlorophenyl)methyl]acetamide has a molecular weight of 548.04 g/mol, XLogP of 2.73, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzyl-2-[(4-methoxyphenyl)methyl]-3,6-dioxopiperazin-1-yl]-N-[(4-carbamimidoyl-2-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 70094225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).