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

C21H29N5O2 — CID 29344036

IUPACN'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NC[C@H](c2cccn2C)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H29N5O2/c1-16-6-8-17(9-7-16)23-21(28)20(27)22-15-19(18-5-4-10-25(18)3)26-13-11-24(2)12-14-26/h4-10,19H,11-15H2,1-3H3,(H,22,27)(H,23,28)/t19-/m1/s1
InChIKeyYBZOKUIYTYOSBP-LJQANCHMSA-N
MW383.50 g/mol
LogP1.38
Rot. Bonds5

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

N'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide (PubChem CID 29344036) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
PubChem CID29344036
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC NameN'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NC[C@H](c2cccn2C)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H29N5O2/c1-16-6-8-17(9-7-16)23-21(28)20(27)22-15-19(18-5-4-10-25(18)3)26-13-11-24(2)12-14-26/h4-10,19H,11-15H2,1-3H3,(H,22,27)(H,23,28)/t19-/m1/s1
InChIKeyYBZOKUIYTYOSBP-LJQANCHMSA-N
XLogP1.38
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.38
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-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-N'-(4-methylphenyl)oxamide
CID 90496364
N'-(4-acetamidophenyl)-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18578378
N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 42264288
N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-methylphenyl)oxamide
CID 30632006
N'-cyclohexyl-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 29344076
N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 29344019
N'-(4-carbamoylphenyl)-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 7384997
methyl 4-[[2-[[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate
CID 16813627
1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 7384639
N'-(5-methyl-1,2-oxazol-3-yl)-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]oxamide
CID 29343723
N'-(4-methoxyphenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 8670123
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-phenyloxamide
CID 43996738

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide?
The IUPAC name of N'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide (CID 29344036) is N'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide.
What is the SMILES notation for N'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide?
The canonical SMILES for N'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide is Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccn2C)N2CCN(C)CC2)cc1.
What is the InChIKey of N'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide?
The InChIKey is YBZOKUIYTYOSBP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-16-6-8-17(9-7-16)23-21(28)20(27)22-15-19(18-5-4-10-25(18)3)26-13-11-24(2)12-14-26/h4-10,19H,11-15H2,1-3H3,(H,22,27)(H,23,28)/t19-/m1/s1.
What are the key properties of N'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide?
N'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide has a molecular weight of 383.50 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide is sourced from PubChem (CID 29344036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).