1-benzyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]urea

C20H25N5O3 — CID 2958236

IUPAC1-benzyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]urea
SMILESO=C(NCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NCc1ccccc1
InChIInChI=1S/C20H25N5O3/c26-20(22-16-17-4-2-1-3-5-17)21-10-11-23-12-14-24(15-13-23)18-6-8-19(9-7-18)25(27)28/h1-9H,10-16H2,(H2,21,22,26)
InChIKeyCERQYMNRRUKJTL-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.22
Rot. Bonds7

About 1-benzyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]urea

1-benzyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]urea (PubChem CID 2958236) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-benzyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]urea
PubChem CID2958236
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name1-benzyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]urea
SMILESO=C(NCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NCc1ccccc1
InChIInChI=1S/C20H25N5O3/c26-20(22-16-17-4-2-1-3-5-17)21-10-11-23-12-14-24(15-13-23)18-6-8-19(9-7-18)25(27)28/h1-9H,10-16H2,(H2,21,22,26)
InChIKeyCERQYMNRRUKJTL-UHFFFAOYSA-N
XLogP2.22
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-benzyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]urea?
The IUPAC name of 1-benzyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]urea (CID 2958236) is 1-benzyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]urea.
What is the SMILES notation for 1-benzyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]urea?
The canonical SMILES for 1-benzyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]urea is O=C(NCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]urea?
The InChIKey is CERQYMNRRUKJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c26-20(22-16-17-4-2-1-3-5-17)21-10-11-23-12-14-24(15-13-23)18-6-8-19(9-7-18)25(27)28/h1-9H,10-16H2,(H2,21,22,26).
What are the key properties of 1-benzyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]urea?
1-benzyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]urea has a molecular weight of 383.45 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 2958236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).