N-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide

C28H27ClN2O — CID 3646674

IUPACN-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
SMILESCc1ccccc1Cn1cccc1CN(Cc1ccccc1)C(=O)C(Cl)c1ccccc1
InChIInChI=1S/C28H27ClN2O/c1-22-11-8-9-16-25(22)20-30-18-10-17-26(30)21-31(19-23-12-4-2-5-13-23)28(32)27(29)24-14-6-3-7-15-24/h2-18,27H,19-21H2,1H3
InChIKeyCDUATDDMWSXJPR-UHFFFAOYSA-N
MW442.99 g/mol
LogP6.35
Rot. Bonds8

About N-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide

N-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide (PubChem CID 3646674) has the molecular formula C28H27ClN2O and a molecular weight of 442.99 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
PubChem CID3646674
Molecular FormulaC28H27ClN2O
Molecular Weight442.99 g/mol
Exact Mass442.18
IUPAC NameN-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
SMILESCc1ccccc1Cn1cccc1CN(Cc1ccccc1)C(=O)C(Cl)c1ccccc1
InChIInChI=1S/C28H27ClN2O/c1-22-11-8-9-16-25(22)20-30-18-10-17-26(30)21-31(19-23-12-4-2-5-13-23)28(32)27(29)24-14-6-3-7-15-24/h2-18,27H,19-21H2,1H3
InChIKeyCDUATDDMWSXJPR-UHFFFAOYSA-N
XLogP6.35
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.99
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide 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

2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylacetamide
CID 42763882
(2R)-N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-(2-methylpropyl)-2-phenylacetamide
CID 7237278
2-chloro-N-cyclohexyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
CID 5112209
1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea
CID 3980588
N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5041537
N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide
CID 5222779
N-benzyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylmethoxyacetamide
CID 3626139
N-benzyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
CID 5191452
1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4612905
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 3263865
1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3963263
1-benzyl-3-(2,4-dichlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3995942

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide?
The IUPAC name of N-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide (CID 3646674) is N-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide.
What is the SMILES notation for N-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide?
The canonical SMILES for N-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide is Cc1ccccc1Cn1cccc1CN(Cc1ccccc1)C(=O)C(Cl)c1ccccc1.
What is the InChIKey of N-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide?
The InChIKey is CDUATDDMWSXJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O/c1-22-11-8-9-16-25(22)20-30-18-10-17-26(30)21-31(19-23-12-4-2-5-13-23)28(32)27(29)24-14-6-3-7-15-24/h2-18,27H,19-21H2,1H3.
What are the key properties of N-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide?
N-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide has a molecular weight of 442.99 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 3646674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).