1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea

C20H25N5O3 — CID 2967030

IUPAC1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea
SMILESO=C(NCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1)Nc1ccccc1
InChIInChI=1S/C20H25N5O3/c26-20(22-17-7-2-1-3-8-17)21-11-6-12-23-13-15-24(16-14-23)18-9-4-5-10-19(18)25(27)28/h1-5,7-10H,6,11-16H2,(H2,21,22,26)
InChIKeyNHUSESLXUFDABX-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.93
Rot. Bonds7

About 1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea

1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea (PubChem CID 2967030) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea
PubChem CID2967030
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea
SMILESO=C(NCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1)Nc1ccccc1
InChIInChI=1S/C20H25N5O3/c26-20(22-17-7-2-1-3-8-17)21-11-6-12-23-13-15-24(16-14-23)18-9-4-5-10-19(18)25(27)28/h1-5,7-10H,6,11-16H2,(H2,21,22,26)
InChIKeyNHUSESLXUFDABX-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-(2-nitrophenyl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 42119835
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
1-(4-chlorophenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430326
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea
CID 110173228
1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea
CID 24626894
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide
CID 42390084
N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide
CID 31235669
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638705
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide
CID 55634194
N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 25356834
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46410589

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea?
The IUPAC name of 1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea (CID 2967030) is 1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea?
The canonical SMILES for 1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea is O=C(NCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1)Nc1ccccc1.
What is the InChIKey of 1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea?
The InChIKey is NHUSESLXUFDABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c26-20(22-17-7-2-1-3-8-17)21-11-6-12-23-13-15-24(16-14-23)18-9-4-5-10-19(18)25(27)28/h1-5,7-10H,6,11-16H2,(H2,21,22,26).
What are the key properties of 1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea?
1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea has a molecular weight of 383.45 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea is sourced from PubChem (CID 2967030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).