[4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone

C17H24N4O4 — CID 78800198

IUPAC[4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCCC1)N1CCN(CCO)CC1
InChIInChI=1S/C17H24N4O4/c22-12-11-18-7-9-20(10-8-18)17(23)15-13-14(21(24)25)3-4-16(15)19-5-1-2-6-19/h3-4,13,22H,1-2,5-12H2
InChIKeyNTMLOQXVEDACQY-UHFFFAOYSA-N
MW348.40 g/mol
LogP0.95
Rot. Bonds5

About [4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone

[4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone (PubChem CID 78800198) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
PubChem CID78800198
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name[4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCCC1)N1CCN(CCO)CC1
InChIInChI=1S/C17H24N4O4/c22-12-11-18-7-9-20(10-8-18)17(23)15-13-14(21(24)25)3-4-16(15)19-5-1-2-6-19/h3-4,13,22H,1-2,5-12H2
InChIKeyNTMLOQXVEDACQY-UHFFFAOYSA-N
XLogP0.95
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 78778072
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 61292274
3,4-dihydro-2H-quinolin-1-yl-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-nitrophenyl]methanone
CID 2990925
1-[2-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55950338
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31428060
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790
2-hydroxyethyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 24518454
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 9225484
(5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226307
(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405704
(2-amino-5-nitro-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 104585562

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone (CID 78800198) is [4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for [4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for [4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone is O=C(c1cc([N+](=O)[O-])ccc1N1CCCC1)N1CCN(CCO)CC1.
What is the InChIKey of [4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is NTMLOQXVEDACQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c22-12-11-18-7-9-20(10-8-18)17(23)15-13-14(21(24)25)3-4-16(15)19-5-1-2-6-19/h3-4,13,22H,1-2,5-12H2.
What are the key properties of [4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone?
[4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 348.40 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 78800198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).