N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide

C21H28ClN5O2 — CID 29344019

IUPACN-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
SMILESCN1CCN([C@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)c2cccn2C)CC1
InChIInChI=1S/C21H28ClN5O2/c1-25-10-12-27(13-11-25)19(18-4-3-9-26(18)2)15-24-21(29)20(28)23-14-16-5-7-17(22)8-6-16/h3-9,19H,10-15H2,1-2H3,(H,23,28)(H,24,29)/t19-/m1/s1
InChIKeyLAGDWRQPTNVMRZ-LJQANCHMSA-N
MW417.94 g/mol
LogP1.40
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide

N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide (PubChem CID 29344019) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
PubChem CID29344019
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC NameN-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
SMILESCN1CCN([C@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)c2cccn2C)CC1
InChIInChI=1S/C21H28ClN5O2/c1-25-10-12-27(13-11-25)19(18-4-3-9-26(18)2)15-24-21(29)20(28)23-14-16-5-7-17(22)8-6-16/h3-9,19H,10-15H2,1-2H3,(H,23,28)(H,24,29)/t19-/m1/s1
InChIKeyLAGDWRQPTNVMRZ-LJQANCHMSA-N
XLogP1.40
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-N'-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 90496402
N'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 29344036
N'-cyclohexyl-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 29344076
N-[(2-chlorophenyl)methyl]-N'-[(2R)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]oxamide
CID 29343916
N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide
CID 18574653
N-[(4-chlorophenyl)methyl]-N'-(4-methylpiperazin-1-yl)oxamide
CID 44995846
N'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide
CID 40857959
N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]oxamide
CID 30835189
N-[(4-fluorophenyl)methyl]-N'-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18578340
N'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 29343623
N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide
CID 42218388
N'-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 29343975

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide (CID 29344019) is N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide is CN1CCN([C@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)c2cccn2C)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide?
The InChIKey is LAGDWRQPTNVMRZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-25-10-12-27(13-11-25)19(18-4-3-9-26(18)2)15-24-21(29)20(28)23-14-16-5-7-17(22)8-6-16/h3-9,19H,10-15H2,1-2H3,(H,23,28)(H,24,29)/t19-/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide?
N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide has a molecular weight of 417.94 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide is sourced from PubChem (CID 29344019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).