1-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrole-2-carboxamide

C16H18N4O2 — CID 78875733

IUPAC1-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrole-2-carboxamide
SMILESCn1cccc1C(=O)Nc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C16H18N4O2/c1-19-9-2-3-14(19)16(22)18-12-4-6-13(7-5-12)20-10-8-17-15(21)11-20/h2-7,9H,8,10-11H2,1H3,(H,17,21)(H,18,22)
InChIKeyPPFFLYUKHYSUHN-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.21
Rot. Bonds3

About 1-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrole-2-carboxamide

1-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrole-2-carboxamide (PubChem CID 78875733) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrole-2-carboxamide
PubChem CID78875733
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name1-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrole-2-carboxamide
SMILESCn1cccc1C(=O)Nc1ccc(N2CCNC(=O)C2)cc1
InChIInChI=1S/C16H18N4O2/c1-19-9-2-3-14(19)16(22)18-12-4-6-13(7-5-12)20-10-8-17-15(21)11-20/h2-7,9H,8,10-11H2,1H3,(H,17,21)(H,18,22)
InChIKeyPPFFLYUKHYSUHN-UHFFFAOYSA-N
XLogP1.21
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-[4-(3-oxopiperazin-1-yl)phenyl]pyridine-2-carboxamide
CID 51105836
5-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]furan-2-carboxamide
CID 46473375
4-[(2-methylcyclopropanecarbonyl)amino]-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46473729
N-(4-iodophenyl)-1-methylpyrrole-2-carboxamide
CID 4791148
N-[4-(3-oxopiperazin-1-yl)phenyl]-2-(4-pyrazol-1-ylphenyl)acetamide
CID 78876546
N-[4-(3-oxopiperazin-1-yl)phenyl]-3H-benzo[e]indole-2-carboxamide
CID 86991457
N-[4-(2,3-dihydroindol-1-yl)phenyl]-1-methylpyrrole-2-carboxamide
CID 55882184
1-benzyl-5-ethyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrazole-4-carboxamide
CID 78876541
1-methyl-N-[4-[4-(methylamino)anilino]phenyl]pyrrole-2-carboxamide
CID 139398325
6-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 78866558
N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]-N-(1-methylpyrrole-2-carbonyl)anilino]phenyl]-1-methylpyrrole-2-carboxamide
CID 71040952
N-[4-(3-oxopiperazin-1-yl)phenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78883362

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrole-2-carboxamide (CID 78875733) is 1-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrole-2-carboxamide is Cn1cccc1C(=O)Nc1ccc(N2CCNC(=O)C2)cc1.
What is the InChIKey of 1-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrole-2-carboxamide?
The InChIKey is PPFFLYUKHYSUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-19-9-2-3-14(19)16(22)18-12-4-6-13(7-5-12)20-10-8-17-15(21)11-20/h2-7,9H,8,10-11H2,1H3,(H,17,21)(H,18,22).
What are the key properties of 1-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrole-2-carboxamide?
1-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrole-2-carboxamide has a molecular weight of 298.35 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrole-2-carboxamide is sourced from PubChem (CID 78875733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).