(2R)-2-[4-(4-nitro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-phenylacetamide

C17H19N5O4 — CID 95342764

IUPAC(2R)-2-[4-(4-nitro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-phenylacetamide
SMILESNC(=O)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc([N+](=O)[O-])c[nH]2)CC1
InChIInChI=1S/C17H19N5O4/c18-16(23)15(12-4-2-1-3-5-12)20-6-8-21(9-7-20)17(24)14-10-13(11-19-14)22(25)26/h1-5,10-11,15,19H,6-9H2,(H2,18,23)/t15-/m1/s1
InChIKeyOABYHZNAQACSLF-OAHLLOKOSA-N
MW357.37 g/mol
LogP0.91
Rot. Bonds5

About (2R)-2-[4-(4-nitro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-phenylacetamide

(2R)-2-[4-(4-nitro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-phenylacetamide (PubChem CID 95342764) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is (2R)-2-[4-(4-nitro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-nitro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-phenylacetamide
PubChem CID95342764
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name(2R)-2-[4-(4-nitro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-phenylacetamide
SMILESNC(=O)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc([N+](=O)[O-])c[nH]2)CC1
InChIInChI=1S/C17H19N5O4/c18-16(23)15(12-4-2-1-3-5-12)20-6-8-21(9-7-20)17(24)14-10-13(11-19-14)22(25)26/h1-5,10-11,15,19H,6-9H2,(H2,18,23)/t15-/m1/s1
InChIKeyOABYHZNAQACSLF-OAHLLOKOSA-N
XLogP0.91
TPSA125.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-acetylpiperazin-1-yl)-2-phenylacetamide
CID 51908871
[4-(1-aminoethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119516709
2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 55491055
1,4-diazepan-1-yl-(4-nitro-1H-pyrrol-2-yl)methanone
CID 28740871
2-[1-(4-nitro-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 79615664
2-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 60579372
2-(4-benzoylpiperazin-1-yl)-2-(4-fluorophenyl)acetamide
CID 69403152
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-phenylacetamide
CID 51307935
(2R)-2-[4-(furan-3-carbonyl)piperazin-1-yl]-2-phenylacetamide
CID 34955258
2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-phenylacetamide
CID 46568132
(2R)-2-phenyl-2-piperazin-1-ylacetamide
CID 28805503
(3-chloropiperidin-1-yl)-(4-nitro-1H-pyrrol-2-yl)methanone
CID 55185703

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-nitro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of (2R)-2-[4-(4-nitro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-phenylacetamide (CID 95342764) is (2R)-2-[4-(4-nitro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[4-(4-nitro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for (2R)-2-[4-(4-nitro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-phenylacetamide is NC(=O)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc([N+](=O)[O-])c[nH]2)CC1.
What is the InChIKey of (2R)-2-[4-(4-nitro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-phenylacetamide?
The InChIKey is OABYHZNAQACSLF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19N5O4/c18-16(23)15(12-4-2-1-3-5-12)20-6-8-21(9-7-20)17(24)14-10-13(11-19-14)22(25)26/h1-5,10-11,15,19H,6-9H2,(H2,18,23)/t15-/m1/s1.
What are the key properties of (2R)-2-[4-(4-nitro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-phenylacetamide?
(2R)-2-[4-(4-nitro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-phenylacetamide has a molecular weight of 357.37 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-nitro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 95342764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).