1-(4-ethyl-3-nitrophenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea

C22H27N5O4 — CID 86874391

IUPAC1-(4-ethyl-3-nitrophenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea
SMILESCCc1ccc(NC(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27N5O4/c1-2-17-8-9-18(16-20(17)27(30)31)24-22(29)23-11-10-21(28)26-14-12-25(13-15-26)19-6-4-3-5-7-19/h3-9,16H,2,10-15H2,1H3,(H2,23,24,29)
InChIKeyLQGRQHVZHSQQIJ-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.02
Rot. Bonds7

About 1-(4-ethyl-3-nitrophenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea

1-(4-ethyl-3-nitrophenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea (PubChem CID 86874391) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-(4-ethyl-3-nitrophenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(4-ethyl-3-nitrophenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea
PubChem CID86874391
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name1-(4-ethyl-3-nitrophenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea
SMILESCCc1ccc(NC(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27N5O4/c1-2-17-8-9-18(16-20(17)27(30)31)24-22(29)23-11-10-21(28)26-14-12-25(13-15-26)19-6-4-3-5-7-19/h3-9,16H,2,10-15H2,1H3,(H2,23,24,29)
InChIKeyLQGRQHVZHSQQIJ-UHFFFAOYSA-N
XLogP3.02
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.02
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'}

Analyze 1-(4-ethyl-3-nitrophenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-ethoxyphenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea
CID 51129471
1-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-phenylurea
CID 110287264
1-(4-ethyl-3-nitrophenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111473687
N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pentanamide
CID 60608501
3-(ethylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 62831183
N-[3-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]acetamide
CID 109027097
1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea
CID 5023525
4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 71719591
1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 58576544
4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 17192800
1-[(2S)-1-methoxypropan-2-yl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea
CID 95284102
N-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949408

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-3-nitrophenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-(4-ethyl-3-nitrophenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea (CID 86874391) is 1-(4-ethyl-3-nitrophenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-(4-ethyl-3-nitrophenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-(4-ethyl-3-nitrophenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea is CCc1ccc(NC(=O)NCCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-ethyl-3-nitrophenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea?
The InChIKey is LQGRQHVZHSQQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-2-17-8-9-18(16-20(17)27(30)31)24-22(29)23-11-10-21(28)26-14-12-25(13-15-26)19-6-4-3-5-7-19/h3-9,16H,2,10-15H2,1H3,(H2,23,24,29).
What are the key properties of 1-(4-ethyl-3-nitrophenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea?
1-(4-ethyl-3-nitrophenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea has a molecular weight of 425.49 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-3-nitrophenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 86874391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).